Molecule SMILES: CC12C=CC3CC1C2O3
Rotational constants A, B, C (GHz): 2.94086, 1.84313, 1.5843
Dipole moment mu (Debye): 1.3563
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 932.6052
Zero-point vibrational energy (Hartree): 0.161754
Internal energy at 0 K (Hartree): -385.89878
Internal energy at 298.15 K (Hartree): -385.891885
Enthalpy at 298.15 K (Hartree): -385.890941
Free energy at 298.15 K (Hartree): -385.929467
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1918.4801281551
Atomization energy at 298.15 K (kcal/mol): -1931.0409758081
Atomization enthalpy at 298.15 K (kcal/mol): -1941.709883826
Atomization free energy at 298.15 K (kcal/mol): -1788.4815986611