Molecule SMILES: OC1C2C1C(=O)C1CN21
Rotational constants A, B, C (GHz): 2.67358, 1.60204, 1.15787
Dipole moment mu (Debye): 1.9202
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1036.8802
Zero-point vibrational energy (Hartree): 0.124601
Internal energy at 0 K (Hartree): -437.844833
Internal energy at 298.15 K (Hartree): -437.837502
Enthalpy at 298.15 K (Hartree): -437.836558
Free energy at 298.15 K (Hartree): -437.876467
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1599.6904959391
Atomization energy at 298.15 K (kcal/mol): -1609.310836418
Atomization enthalpy at 298.15 K (kcal/mol): -1618.2007564211
Atomization free energy at 298.15 K (kcal/mol): -1489.778529535