Molecule SMILES: OCCC1(CO)CC1O
Rotational constants A, B, C (GHz): 1.69356, 1.3022, 0.83922
Dipole moment mu (Debye): 2.5034
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1414.2965
Zero-point vibrational energy (Hartree): 0.180138
Internal energy at 0 K (Hartree): -461.327204
Internal energy at 298.15 K (Hartree): -461.316474
Enthalpy at 298.15 K (Hartree): -461.31553
Free energy at 298.15 K (Hartree): -461.363562
Heat capacity at 298.15 K (cal/mol K): 38.684
Atomization energy at 0 K (kcal/mol): -1913.6257185311
Atomization energy at 298.15 K (kcal/mol): -1925.5559196391
Atomization enthalpy at 298.15 K (kcal/mol): -1937.4108196671
Atomization free energy at 298.15 K (kcal/mol): -1773.3027834601