Molecule SMILES: CCCOC1C(O)C1O
Rotational constants A, B, C (GHz): 3.22681, 0.82478, 0.78628
Dipole moment mu (Debye): 1.6027
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1582.7415
Zero-point vibrational energy (Hartree): 0.180433
Internal energy at 0 K (Hartree): -461.326509
Internal energy at 298.15 K (Hartree): -461.316331
Enthalpy at 298.15 K (Hartree): -461.315387
Free energy at 298.15 K (Hartree): -461.36245
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -1913.1895997761
Atomization energy at 298.15 K (kcal/mol): -1925.4661858521
Atomization enthalpy at 298.15 K (kcal/mol): -1937.32108588
Atomization free energy at 298.15 K (kcal/mol): -1772.6049934521