Molecule SMILES: OC12CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.91453, 2.45253, 1.74015
Dipole moment mu (Debye): 1.9832
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 789.3964
Zero-point vibrational energy (Hartree): 0.129879
Internal energy at 0 K (Hartree): -383.725155
Internal energy at 298.15 K (Hartree): -383.717878
Enthalpy at 298.15 K (Hartree): -383.716934
Free energy at 298.15 K (Hartree): -383.755941
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1577.043696129
Atomization energy at 298.15 K (kcal/mol): -1586.697922094
Atomization enthalpy at 298.15 K (kcal/mol): -1595.588469606
Atomization free energy at 298.15 K (kcal/mol): -1469.3493465311