Molecule SMILES: COC1CCC(O)C1
Rotational constants A, B, C (GHz): 4.08498, 1.29065, 1.17068
Dipole moment mu (Debye): 2.2735
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1107.3948
Zero-point vibrational energy (Hartree): 0.177195
Internal energy at 0 K (Hartree): -386.141418
Internal energy at 298.15 K (Hartree): -386.132858
Enthalpy at 298.15 K (Hartree): -386.131914
Free energy at 298.15 K (Hartree): -386.175134
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1837.567235168
Atomization energy at 298.15 K (kcal/mol): -1849.970578062
Atomization enthalpy at 298.15 K (kcal/mol): -1861.233109594
Atomization free energy at 298.15 K (kcal/mol): -1704.969563396