Molecule SMILES: OCC(O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.93578, 0.75392, 0.67948
Dipole moment mu (Debye): 1.3059
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1650.7888
Zero-point vibrational energy (Hartree): 0.181418
Internal energy at 0 K (Hartree): -461.340421
Internal energy at 298.15 K (Hartree): -461.330578
Enthalpy at 298.15 K (Hartree): -461.329633
Free energy at 298.15 K (Hartree): -461.375533
Heat capacity at 298.15 K (cal/mol K): 36.832
Atomization energy at 0 K (kcal/mol): -1921.9195049841
Atomization energy at 298.15 K (kcal/mol): -1934.406306575
Atomization enthalpy at 298.15 K (kcal/mol): -1946.260579094
Atomization free energy at 298.15 K (kcal/mol): -1780.8146936991