Molecule SMILES: CC1CC1(O)CC1CO1
Rotational constants A, B, C (GHz): 4.03637, 0.869, 0.82599
Dipole moment mu (Debye): 2.7168
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1485.8469
Zero-point vibrational energy (Hartree): 0.18024
Internal energy at 0 K (Hartree): -424.189267
Internal energy at 298.15 K (Hartree): -424.179506
Enthalpy at 298.15 K (Hartree): -424.178562
Free energy at 298.15 K (Hartree): -424.224199
Heat capacity at 298.15 K (cal/mol K): 36.307
Atomization energy at 0 K (kcal/mol): -1963.744862361
Atomization energy at 298.15 K (kcal/mol): -1976.283747199
Atomization enthalpy at 298.15 K (kcal/mol): -1988.138647227
Atomization free energy at 298.15 K (kcal/mol): -1822.783123128