Molecule SMILES: [O-]C(=O)C12CC1NC2=[NH2+]
Rotational constants A, B, C (GHz): 2.60955, 1.69109, 1.14495
Dipole moment mu (Debye): 5.6383
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1021.9273
Zero-point vibrational energy (Hartree): 0.113564
Internal energy at 0 K (Hartree): -453.951476
Internal energy at 298.15 K (Hartree): -453.9439
Enthalpy at 298.15 K (Hartree): -453.942956
Free energy at 298.15 K (Hartree): -453.983737
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1518.0057668821
Atomization energy at 298.15 K (kcal/mol): -1526.583187403
Atomization enthalpy at 298.15 K (kcal/mol): -1534.880111401
Atomization free energy at 298.15 K (kcal/mol): -1414.8646225881