Molecule SMILES: OC1CC1NC(=O)C=O
Rotational constants A, B, C (GHz): 2.87197, 1.02547, 0.80493
Dipole moment mu (Debye): 3.6349
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1372.4329
Zero-point vibrational energy (Hartree): 0.122497
Internal energy at 0 K (Hartree): -475.031974
Internal energy at 298.15 K (Hartree): -475.022903
Enthalpy at 298.15 K (Hartree): -475.021959
Free energy at 298.15 K (Hartree): -475.066838
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1580.447304945
Atomization energy at 298.15 K (kcal/mol): -1588.975152255
Atomization enthalpy at 298.15 K (kcal/mol): -1597.865072258
Atomization free energy at 298.15 K (kcal/mol): -1472.306168939