Molecule SMILES: OCC1(OCC1O)C=O
Rotational constants A, B, C (GHz): 1.80678, 1.69047, 1.31679
Dipole moment mu (Debye): 3.2414
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1063.9633
Zero-point vibrational energy (Hartree): 0.133225
Internal energy at 0 K (Hartree): -496.071788
Internal energy at 298.15 K (Hartree): -496.062344
Enthalpy at 298.15 K (Hartree): -496.0614
Free energy at 298.15 K (Hartree): -496.106501
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1617.3592668521
Atomization energy at 298.15 K (kcal/mol): -1626.541606049
Atomization enthalpy at 298.15 K (kcal/mol): -1636.024522057
Atomization free energy at 298.15 K (kcal/mol): -1502.4899793481