Molecule SMILES: CC1OC2C1C2(O)C=O
Rotational constants A, B, C (GHz): 4.48702, 1.02701, 0.99124
Dipole moment mu (Debye): 2.9987
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1229.1404
Zero-point vibrational energy (Hartree): 0.133437
Internal energy at 0 K (Hartree): -458.926827
Internal energy at 298.15 K (Hartree): -458.918309
Enthalpy at 298.15 K (Hartree): -458.917365
Free energy at 298.15 K (Hartree): -458.95987
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1663.0707874661
Atomization energy at 298.15 K (kcal/mol): -1672.8348275061
Atomization enthalpy at 298.15 K (kcal/mol): -1682.317743514
Atomization free energy at 298.15 K (kcal/mol): -1547.4095836041