Molecule SMILES: CC1(CNC(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.86954, 1.27497, 1.18923
Dipole moment mu (Debye): 3.6404
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1091.7457
Zero-point vibrational energy (Hartree): 0.123384
Internal energy at 0 K (Hartree): -475.086696
Internal energy at 298.15 K (Hartree): -475.078165
Enthalpy at 298.15 K (Hartree): -475.07722
Free energy at 298.15 K (Hartree): -475.120307
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1614.7858524431
Atomization energy at 298.15 K (kcal/mol): -1623.652554613
Atomization enthalpy at 298.15 K (kcal/mol): -1632.5418471071
Atomization free energy at 298.15 K (kcal/mol): -1505.85844766