Molecule SMILES: O=C[C-]1CC[NH2+]CC1=O
Rotational constants A, B, C (GHz): 2.55308, 1.39492, 0.99973
Dipole moment mu (Debye): 12.4786
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1184.4054
Zero-point vibrational energy (Hartree): 0.149489
Internal energy at 0 K (Hartree): -439.055296
Internal energy at 298.15 K (Hartree): -439.046972
Enthalpy at 298.15 K (Hartree): -439.046028
Free energy at 298.15 K (Hartree): -439.088584
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1731.4153026921
Atomization energy at 298.15 K (kcal/mol): -1742.189632222
Atomization enthalpy at 298.15 K (kcal/mol): -1752.265544235
Atomization free energy at 298.15 K (kcal/mol): -1609.170274402