Molecule SMILES: OCCOC1C2CC1O2
Rotational constants A, B, C (GHz): 4.43812, 0.84637, 0.79276
Dipole moment mu (Debye): 0.6809
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1463.0087
Zero-point vibrational energy (Hartree): 0.158207
Internal energy at 0 K (Hartree): -460.070183
Internal energy at 298.15 K (Hartree): -460.061535
Enthalpy at 298.15 K (Hartree): -460.06059
Free energy at 298.15 K (Hartree): -460.10493
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1752.6853477561
Atomization energy at 298.15 K (kcal/mol): -1764.144917114
Atomization enthalpy at 298.15 K (kcal/mol): -1774.813197623
Atomization free energy at 298.15 K (kcal/mol): -1624.722457458