Molecule SMILES: OC1C2(O)CC=CC12O
Rotational constants A, B, C (GHz): 1.92969, 1.72047, 1.66971
Dipole moment mu (Debye): 3.0034
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 971.74
Zero-point vibrational energy (Hartree): 0.134212
Internal energy at 0 K (Hartree): -458.937329
Internal energy at 298.15 K (Hartree): -458.928718
Enthalpy at 298.15 K (Hartree): -458.927774
Free energy at 298.15 K (Hartree): -458.969817
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1669.6608869841
Atomization energy at 298.15 K (kcal/mol): -1679.366568687
Atomization enthalpy at 298.15 K (kcal/mol): -1688.849484695
Atomization free energy at 298.15 K (kcal/mol): -1553.651415627