Molecule SMILES: COC1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.82349, 1.36023, 1.0716
Dipole moment mu (Debye): 3.364
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1131.5013
Zero-point vibrational energy (Hartree): 0.134998
Internal energy at 0 K (Hartree): -458.905111
Internal energy at 298.15 K (Hartree): -458.896917
Enthalpy at 298.15 K (Hartree): -458.895972
Free energy at 298.15 K (Hartree): -458.937949
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1649.4438020221
Atomization energy at 298.15 K (kcal/mol): -1659.411154978
Atomization enthalpy at 298.15 K (kcal/mol): -1668.893443477
Atomization free energy at 298.15 K (kcal/mol): -1533.6539588151