Molecule SMILES: OCCC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.8218, 0.95037, 0.86761
Dipole moment mu (Debye): 3.1748
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1424.4705
Zero-point vibrational energy (Hartree): 0.181607
Internal energy at 0 K (Hartree): -461.337212
Internal energy at 298.15 K (Hartree): -461.327367
Enthalpy at 298.15 K (Hartree): -461.326423
Free energy at 298.15 K (Hartree): -461.372335
Heat capacity at 298.15 K (cal/mol K): 36.691
Atomization energy at 0 K (kcal/mol): -1919.9058286031
Atomization energy at 298.15 K (kcal/mol): -1932.391375176
Atomization enthalpy at 298.15 K (kcal/mol): -1944.246275204
Atomization free energy at 298.15 K (kcal/mol): -1778.8079199171