Molecule SMILES: COC1COCC1CO
Rotational constants A, B, C (GHz): 2.16377, 1.29803, 0.89782
Dipole moment mu (Debye): 2.8182
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1341.0595
Zero-point vibrational energy (Hartree): 0.181828
Internal energy at 0 K (Hartree): -461.344239
Internal energy at 298.15 K (Hartree): -461.334312
Enthalpy at 298.15 K (Hartree): -461.333368
Free energy at 298.15 K (Hartree): -461.380148
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1924.3153343461
Atomization energy at 298.15 K (kcal/mol): -1936.749425181
Atomization enthalpy at 298.15 K (kcal/mol): -1948.604325209
Atomization free energy at 298.15 K (kcal/mol): -1783.710647734