Molecule SMILES: CC1C2CC(C)(O)CC12
Rotational constants A, B, C (GHz): 2.69686, 1.36554, 1.22517
Dipole moment mu (Debye): 1.454
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1172.3623
Zero-point vibrational energy (Hartree): 0.20596
Internal energy at 0 K (Hartree): -388.296994
Internal energy at 298.15 K (Hartree): -388.287797
Enthalpy at 298.15 K (Hartree): -388.286853
Free energy at 298.15 K (Hartree): -388.33038
Heat capacity at 298.15 K (cal/mol K): 36.706
Atomization energy at 0 K (kcal/mol): -2167.677757253
Atomization energy at 298.15 K (kcal/mol): -2182.3482901641
Atomization enthalpy at 298.15 K (kcal/mol): -2195.389182202
Atomization free energy at 298.15 K (kcal/mol): -2012.6309510061