Molecule SMILES: OCCC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.15137, 1.06113, 0.87341
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1314.7611
Zero-point vibrational energy (Hartree): 0.133627
Internal energy at 0 K (Hartree): -458.931975
Internal energy at 298.15 K (Hartree): -458.923022
Enthalpy at 298.15 K (Hartree): -458.922078
Free energy at 298.15 K (Hartree): -458.966552
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1666.3012037981
Atomization energy at 298.15 K (kcal/mol): -1675.792277423
Atomization enthalpy at 298.15 K (kcal/mol): -1685.2751934311
Atomization free energy at 298.15 K (kcal/mol): -1551.602598742