Molecule SMILES: CC1CC1C1(C)CC1O
Rotational constants A, B, C (GHz): 2.42767, 1.15079, 1.09363
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1301.7402
Zero-point vibrational energy (Hartree): 0.204041
Internal energy at 0 K (Hartree): -388.260462
Internal energy at 298.15 K (Hartree): -388.250386
Enthalpy at 298.15 K (Hartree): -388.249442
Free energy at 298.15 K (Hartree): -388.295083
Heat capacity at 298.15 K (cal/mol K): 38.689
Atomization energy at 0 K (kcal/mol): -2144.7535984651
Atomization energy at 298.15 K (kcal/mol): -2158.8725509651
Atomization enthalpy at 298.15 K (kcal/mol): -2171.913443003
Atomization free energy at 298.15 K (kcal/mol): -1990.481765833