Molecule SMILES: CC12C=CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.25427, 1.54101, 1.35537
Dipole moment mu (Debye): 1.1292
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1018.313
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -385.862531
Internal energy at 298.15 K (Hartree): -385.854665
Enthalpy at 298.15 K (Hartree): -385.85372
Free energy at 298.15 K (Hartree): -385.894118
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -1895.733554414
Atomization energy at 298.15 K (kcal/mol): -1907.6850908281
Atomization enthalpy at 298.15 K (kcal/mol): -1918.353371337
Atomization free energy at 298.15 K (kcal/mol): -1766.2997830201