Molecule SMILES: CC1CC(O1)C1(O)CC1
Rotational constants A, B, C (GHz): 3.58964, 1.05906, 0.94631
Dipole moment mu (Debye): 1.1024
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1328.5049
Zero-point vibrational energy (Hartree): 0.180988
Internal energy at 0 K (Hartree): -424.197883
Internal energy at 298.15 K (Hartree): -424.188548
Enthalpy at 298.15 K (Hartree): -424.187604
Free energy at 298.15 K (Hartree): -424.232161
Heat capacity at 298.15 K (cal/mol K): 35.49
Atomization energy at 0 K (kcal/mol): -1969.1514799051
Atomization energy at 298.15 K (kcal/mol): -1981.9576835771
Atomization enthalpy at 298.15 K (kcal/mol): -1993.8125836051
Atomization free energy at 298.15 K (kcal/mol): -1827.779349786