Molecule SMILES: CC1CC2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.59484, 1.48712, 1.17059
Dipole moment mu (Debye): 1.3165
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1172.1481
Zero-point vibrational energy (Hartree): 0.205956
Internal energy at 0 K (Hartree): -388.297707
Internal energy at 298.15 K (Hartree): -388.288729
Enthalpy at 298.15 K (Hartree): -388.287785
Free energy at 298.15 K (Hartree): -388.330301
Heat capacity at 298.15 K (cal/mol K): 36.606
Atomization energy at 0 K (kcal/mol): -2168.1251711701
Atomization energy at 298.15 K (kcal/mol): -2182.9331285521
Atomization enthalpy at 298.15 K (kcal/mol): -2195.97402059
Atomization free energy at 298.15 K (kcal/mol): -2012.5813777951