Molecule SMILES: OCC(O)C1CCCO1
Rotational constants A, B, C (GHz): 3.89956, 0.90107, 0.87178
Dipole moment mu (Debye): 3.6067
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1419.147
Zero-point vibrational energy (Hartree): 0.183431
Internal energy at 0 K (Hartree): -461.366321
Internal energy at 298.15 K (Hartree): -461.357075
Enthalpy at 298.15 K (Hartree): -461.35613
Free energy at 298.15 K (Hartree): -461.400969
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1938.1719880841
Atomization energy at 298.15 K (kcal/mol): -1951.033412548
Atomization enthalpy at 298.15 K (kcal/mol): -1962.887685067
Atomization free energy at 298.15 K (kcal/mol): -1796.776012623