Molecule SMILES: COC1(COC1)C(C)O
Rotational constants A, B, C (GHz): 2.0836, 1.52631, 1.09448
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1200.1005
Zero-point vibrational energy (Hartree): 0.179799
Internal energy at 0 K (Hartree): -461.322694
Internal energy at 298.15 K (Hartree): -461.312477
Enthalpy at 298.15 K (Hartree): -461.311533
Free energy at 298.15 K (Hartree): -461.358204
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1910.7956529411
Atomization energy at 298.15 K (kcal/mol): -1923.047766166
Atomization enthalpy at 298.15 K (kcal/mol): -1934.902666194
Atomization free energy at 298.15 K (kcal/mol): -1769.940590238