Molecule SMILES: O=CC1CCNC(=O)O1
Rotational constants A, B, C (GHz): 3.23103, 1.19565, 0.90186
Dipole moment mu (Debye): 3.9151
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1215.7042
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -475.078208
Internal energy at 298.15 K (Hartree): -475.069911
Enthalpy at 298.15 K (Hartree): -475.068967
Free energy at 298.15 K (Hartree): -475.112124
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1609.4595560511
Atomization energy at 298.15 K (kcal/mol): -1618.4730953271
Atomization enthalpy at 298.15 K (kcal/mol): -1627.36301533
Atomization free energy at 298.15 K (kcal/mol): -1500.7235415131