Molecule SMILES: COC1C(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.07626, 1.44556, 1.13614
Dipole moment mu (Debye): 1.0356
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1202.3948
Zero-point vibrational energy (Hartree): 0.179539
Internal energy at 0 K (Hartree): -461.340312
Internal energy at 298.15 K (Hartree): -461.330085
Enthalpy at 298.15 K (Hartree): -461.32914
Free energy at 298.15 K (Hartree): -461.375168
Heat capacity at 298.15 K (cal/mol K): 38.015
Atomization energy at 0 K (kcal/mol): -1921.8511065031
Atomization energy at 298.15 K (kcal/mol): -1934.096944638
Atomization enthalpy at 298.15 K (kcal/mol): -1945.951217157
Atomization free energy at 298.15 K (kcal/mol): -1780.585652914