Molecule SMILES: NC(=O)C1CC1C=O
Rotational constants A, B, C (GHz): 3.48552, 1.38039, 1.22718
Dipole moment mu (Debye): 4.8959
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1007.2966
Zero-point vibrational energy (Hartree): 0.117978
Internal energy at 0 K (Hartree): -399.833177
Internal energy at 298.15 K (Hartree): -399.824948
Enthalpy at 298.15 K (Hartree): -399.824004
Free energy at 298.15 K (Hartree): -399.866359
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1496.224301983
Atomization energy at 298.15 K (kcal/mol): -1504.391959127
Atomization enthalpy at 298.15 K (kcal/mol): -1512.689510634
Atomization free energy at 298.15 K (kcal/mol): -1396.410837916