Molecule SMILES: COC1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.21325, 1.39506, 1.32119
Dipole moment mu (Debye): 2.9317
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 956.6637
Zero-point vibrational energy (Hartree): 0.130171
Internal energy at 0 K (Hartree): -383.689415
Internal energy at 298.15 K (Hartree): -383.682154
Enthalpy at 298.15 K (Hartree): -383.681209
Free energy at 298.15 K (Hartree): -383.721108
Heat capacity at 298.15 K (cal/mol K): 26.992
Atomization energy at 0 K (kcal/mol): -1554.6165244691
Atomization energy at 298.15 K (kcal/mol): -1564.280790578
Atomization enthalpy at 298.15 K (kcal/mol): -1573.170710581
Atomization free energy at 298.15 K (kcal/mol): -1447.491325534