Molecule SMILES: CC1C2(C)CC1(O)CC2
Rotational constants A, B, C (GHz): 2.26792, 1.70893, 1.2411
Dipole moment mu (Debye): 1.1982
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1128.7373
Zero-point vibrational energy (Hartree): 0.205802
Internal energy at 0 K (Hartree): -388.295235
Internal energy at 298.15 K (Hartree): -388.28609
Enthalpy at 298.15 K (Hartree): -388.285146
Free energy at 298.15 K (Hartree): -388.327988
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -2166.5739689221
Atomization energy at 298.15 K (kcal/mol): -2181.2771323011
Atomization enthalpy at 298.15 K (kcal/mol): -2194.318024339
Atomization free energy at 298.15 K (kcal/mol): -2011.1299494781