Molecule SMILES: OCC1(O)CC1OC=O
Rotational constants A, B, C (GHz): 3.48955, 0.85774, 0.76975
Dipole moment mu (Debye): 2.9982
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1455.1209
Zero-point vibrational energy (Hartree): 0.13266
Internal energy at 0 K (Hartree): -496.088653
Internal energy at 298.15 K (Hartree): -496.078933
Enthalpy at 298.15 K (Hartree): -496.077989
Free energy at 298.15 K (Hartree): -496.124157
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1627.9422061371
Atomization energy at 298.15 K (kcal/mol): -1636.95135285
Atomization enthalpy at 298.15 K (kcal/mol): -1646.434268858
Atomization free energy at 298.15 K (kcal/mol): -1513.5692782521