Molecule SMILES: OCC(O)CCC1CO1
Rotational constants A, B, C (GHz): 5.10697, 0.58759, 0.57027
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1949.9992
Zero-point vibrational energy (Hartree): 0.180798
Internal energy at 0 K (Hartree): -461.332625
Internal energy at 298.15 K (Hartree): -461.322485
Enthalpy at 298.15 K (Hartree): -461.321541
Free energy at 298.15 K (Hartree): -461.368874
Heat capacity at 298.15 K (cal/mol K): 36.508
Atomization energy at 0 K (kcal/mol): -1917.0274448201
Atomization energy at 298.15 K (kcal/mol): -1929.327876238
Atomization enthalpy at 298.15 K (kcal/mol): -1941.182776266
Atomization free energy at 298.15 K (kcal/mol): -1776.636111268