Molecule SMILES: [O-]C(=O)C1C2CC(=[NH2+])N12
Rotational constants A, B, C (GHz): 3.04294, 1.80392, 1.42571
Dipole moment mu (Debye): 2.9755
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 902.6982
Zero-point vibrational energy (Hartree): 0.114398
Internal energy at 0 K (Hartree): -453.946122
Internal energy at 298.15 K (Hartree): -453.939341
Enthalpy at 298.15 K (Hartree): -453.938397
Free energy at 298.15 K (Hartree): -453.977049
Heat capacity at 298.15 K (cal/mol K): 27.242
Atomization energy at 0 K (kcal/mol): -1514.6460836961
Atomization energy at 298.15 K (kcal/mol): -1523.7223738721
Atomization enthalpy at 298.15 K (kcal/mol): -1532.01929787
Atomization free energy at 298.15 K (kcal/mol): -1410.6678423961