Molecule SMILES: CCC1CC(O1)C(C)O
Rotational constants A, B, C (GHz): 3.44585, 0.87639, 0.82516
Dipole moment mu (Debye): 1.5641
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1548.3714
Zero-point vibrational energy (Hartree): 0.204346
Internal energy at 0 K (Hartree): -425.424102
Internal energy at 298.15 K (Hartree): -425.413881
Enthalpy at 298.15 K (Hartree): -425.412937
Free energy at 298.15 K (Hartree): -425.459709
Heat capacity at 298.15 K (cal/mol K): 37.818
Atomization energy at 0 K (kcal/mol): -2110.7633184621
Atomization energy at 298.15 K (kcal/mol): -2124.7906546481
Atomization enthalpy at 298.15 K (kcal/mol): -2137.831546686
Atomization free energy at 298.15 K (kcal/mol): -1956.854186032