Molecule SMILES: CC1C2CC(C)CC1O2
Rotational constants A, B, C (GHz): 2.37827, 1.46896, 1.3355
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1140.2018
Zero-point vibrational energy (Hartree): 0.207566
Internal energy at 0 K (Hartree): -388.292339
Internal energy at 298.15 K (Hartree): -388.283777
Enthalpy at 298.15 K (Hartree): -388.282833
Free energy at 298.15 K (Hartree): -388.325149
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -2164.7567028581
Atomization energy at 298.15 K (kcal/mol): -2179.8257039841
Atomization enthalpy at 298.15 K (kcal/mol): -2192.866596022
Atomization free energy at 298.15 K (kcal/mol): -2009.3484514271