Molecule SMILES: OC1C=CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.57007, 1.66065, 1.25677
Dipole moment mu (Debye): 1.3677
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1012.1619
Zero-point vibrational energy (Hartree): 0.134198
Internal energy at 0 K (Hartree): -458.937561
Internal energy at 298.15 K (Hartree): -458.928933
Enthalpy at 298.15 K (Hartree): -458.927989
Free energy at 298.15 K (Hartree): -458.970085
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1669.8064690721
Atomization energy at 298.15 K (kcal/mol): -1679.501483122
Atomization enthalpy at 298.15 K (kcal/mol): -1688.98439913
Atomization free energy at 298.15 K (kcal/mol): -1553.819588039