Molecule SMILES: [O-]C(=O)C1C2NC(=[NH2+])C12
Rotational constants A, B, C (GHz): 3.03774, 1.80245, 1.4064
Dipole moment mu (Debye): 2.7235
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 905.3025
Zero-point vibrational energy (Hartree): 0.114583
Internal energy at 0 K (Hartree): -453.943276
Internal energy at 298.15 K (Hartree): -453.936459
Enthalpy at 298.15 K (Hartree): -453.935515
Free energy at 298.15 K (Hartree): -453.974281
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1512.8601930821
Atomization energy at 298.15 K (kcal/mol): -1521.913892934
Atomization enthalpy at 298.15 K (kcal/mol): -1530.210816932
Atomization free energy at 298.15 K (kcal/mol): -1408.9308974841