Molecule SMILES: CNC(=O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.97837, 0.94945, 0.84719
Dipole moment mu (Debye): 5.0702
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1419.571
Zero-point vibrational energy (Hartree): 0.146346
Internal energy at 0 K (Hartree): -439.117648
Internal energy at 298.15 K (Hartree): -439.107966
Enthalpy at 298.15 K (Hartree): -439.107021
Free energy at 298.15 K (Hartree): -439.153332
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1770.54174386
Atomization energy at 298.15 K (kcal/mol): -1780.463916168
Atomization enthalpy at 298.15 K (kcal/mol): -1790.539200672
Atomization free energy at 298.15 K (kcal/mol): -1649.800227134