Molecule SMILES: OC1C=CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.32709, 1.38739, 1.22313
Dipole moment mu (Debye): 1.6114
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1060.5114
Zero-point vibrational energy (Hartree): 0.160071
Internal energy at 0 K (Hartree): -423.016725
Internal energy at 298.15 K (Hartree): -423.00883
Enthalpy at 298.15 K (Hartree): -423.007886
Free energy at 298.15 K (Hartree): -423.048448
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1855.8158243971
Atomization energy at 298.15 K (kcal/mol): -1867.748535541
Atomization enthalpy at 298.15 K (kcal/mol): -1878.417443559
Atomization free energy at 298.15 K (kcal/mol): -1726.2113705551