Molecule SMILES: COC1CC(O)CC1C
Rotational constants A, B, C (GHz): 1.99763, 1.37824, 0.96523
Dipole moment mu (Debye): 2.2954
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1336.8821
Zero-point vibrational energy (Hartree): 0.205078
Internal energy at 0 K (Hartree): -425.431048
Internal energy at 298.15 K (Hartree): -425.420978
Enthalpy at 298.15 K (Hartree): -425.420034
Free energy at 298.15 K (Hartree): -425.466467
Heat capacity at 298.15 K (cal/mol K): 37.469
Atomization energy at 0 K (kcal/mol): -2115.121995976
Atomization energy at 298.15 K (kcal/mol): -2129.2440860211
Atomization enthalpy at 298.15 K (kcal/mol): -2142.284978059
Atomization free energy at 298.15 K (kcal/mol): -1961.094891854