Molecule SMILES: C1C=C(CO1)CC=O
Rotational constants A, B, C (GHz): 5.2773, 1.14199, 1.02295
Dipole moment mu (Debye): 2.8419
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1123.6124
Zero-point vibrational energy (Hartree): 0.129403
Internal energy at 0 K (Hartree): -383.748521
Internal energy at 298.15 K (Hartree): -383.740536
Enthalpy at 298.15 K (Hartree): -383.739592
Free energy at 298.15 K (Hartree): -383.782619
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1591.706071423
Atomization energy at 298.15 K (kcal/mol): -1600.916021016
Atomization enthalpy at 298.15 K (kcal/mol): -1609.806568528
Atomization free energy at 298.15 K (kcal/mol): -1486.090031633