Molecule SMILES: COC1CC1(O)CCO
Rotational constants A, B, C (GHz): 3.72702, 0.7638, 0.74124
Dipole moment mu (Debye): 2.4038
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1618.1636
Zero-point vibrational energy (Hartree): 0.179568
Internal energy at 0 K (Hartree): -461.323636
Internal energy at 298.15 K (Hartree): -461.313106
Enthalpy at 298.15 K (Hartree): -461.312162
Free energy at 298.15 K (Hartree): -461.359492
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -1911.3867664191
Atomization energy at 298.15 K (kcal/mol): -1923.442469327
Atomization enthalpy at 298.15 K (kcal/mol): -1935.297369355
Atomization free energy at 298.15 K (kcal/mol): -1770.74882183