Molecule SMILES: CC(=O)C1CC1NC=O
Rotational constants A, B, C (GHz): 3.04539, 0.95929, 0.88315
Dipole moment mu (Debye): 3.53
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1381.6246
Zero-point vibrational energy (Hartree): 0.146174
Internal energy at 0 K (Hartree): -439.12361
Internal energy at 298.15 K (Hartree): -439.114281
Enthalpy at 298.15 K (Hartree): -439.113337
Free energy at 298.15 K (Hartree): -439.158773
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1774.2829525181
Atomization energy at 298.15 K (kcal/mol): -1784.426635503
Atomization enthalpy at 298.15 K (kcal/mol): -1794.502547516
Atomization free energy at 298.15 K (kcal/mol): -1653.2145036031