Molecule SMILES: CN1C(CO)C1CC=O
Rotational constants A, B, C (GHz): 3.16932, 0.85778, 0.82149
Dipole moment mu (Debye): 3.2021
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1470.9392
Zero-point vibrational energy (Hartree): 0.168043
Internal energy at 0 K (Hartree): -440.244861
Internal energy at 298.15 K (Hartree): -440.234503
Enthalpy at 298.15 K (Hartree): -440.233559
Free energy at 298.15 K (Hartree): -440.281321
Heat capacity at 298.15 K (cal/mol K): 36.171
Atomization energy at 0 K (kcal/mol): -1850.0264263631
Atomization energy at 298.15 K (kcal/mol): -1861.301508075
Atomization enthalpy at 298.15 K (kcal/mol): -1872.563412098
Atomization free energy at 298.15 K (kcal/mol): -1716.400894849