Molecule SMILES: OC1(CC=O)C2COC12
Rotational constants A, B, C (GHz): 4.02682, 0.98311, 0.95357
Dipole moment mu (Debye): 2.9267
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1257.8868
Zero-point vibrational energy (Hartree): 0.133699
Internal energy at 0 K (Hartree): -458.915105
Internal energy at 298.15 K (Hartree): -458.906605
Enthalpy at 298.15 K (Hartree): -458.905661
Free energy at 298.15 K (Hartree): -458.949051
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1655.7151269681
Atomization energy at 298.15 K (kcal/mol): -1665.49046217
Atomization enthalpy at 298.15 K (kcal/mol): -1674.973378178
Atomization free energy at 298.15 K (kcal/mol): -1540.620563733