Molecule SMILES: OCCC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.06279, 1.02938, 0.85966
Dipole moment mu (Debye): 2.6236
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1329.1244
Zero-point vibrational energy (Hartree): 0.134163
Internal energy at 0 K (Hartree): -458.923459
Internal energy at 298.15 K (Hartree): -458.914716
Enthalpy at 298.15 K (Hartree): -458.913772
Free energy at 298.15 K (Hartree): -458.957738
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1660.9573371541
Atomization energy at 298.15 K (kcal/mol): -1670.580187669
Atomization enthalpy at 298.15 K (kcal/mol): -1680.063103677
Atomization free energy at 298.15 K (kcal/mol): -1546.071734416