Molecule SMILES: OC1CC2OCC1C2=O
Rotational constants A, B, C (GHz): 2.61601, 1.60581, 1.48801
Dipole moment mu (Debye): 2.8355
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 957.2968
Zero-point vibrational energy (Hartree): 0.137313
Internal energy at 0 K (Hartree): -458.971648
Internal energy at 298.15 K (Hartree): -458.96416
Enthalpy at 298.15 K (Hartree): -458.963216
Free energy at 298.15 K (Hartree): -459.003573
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1691.1963683551
Atomization energy at 298.15 K (kcal/mol): -1701.606742665
Atomization enthalpy at 298.15 K (kcal/mol): -1711.089658673
Atomization free energy at 298.15 K (kcal/mol): -1574.833609431