Molecule SMILES: C1C(CO1)(CC=O)C=O
Rotational constants A, B, C (GHz): 2.38155, 1.42264, 1.15034
Dipole moment mu (Debye): 2.7508
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1105.6837
Zero-point vibrational energy (Hartree): 0.133032
Internal energy at 0 K (Hartree): -458.953923
Internal energy at 298.15 K (Hartree): -458.94487
Enthalpy at 298.15 K (Hartree): -458.943926
Free energy at 298.15 K (Hartree): -458.988586
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1680.0737713301
Atomization energy at 298.15 K (kcal/mol): -1689.5020940551
Atomization enthalpy at 298.15 K (kcal/mol): -1698.985010063
Atomization free energy at 298.15 K (kcal/mol): -1565.429132048