Molecule SMILES: COCc1conn1
Rotational constants A, B, C (GHz): 7.40596, 1.12505, 0.98884
Dipole moment mu (Debye): 3.9847
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1121.1068
Zero-point vibrational energy (Hartree): 0.106199
Internal energy at 0 K (Hartree): -415.819195
Internal energy at 298.15 K (Hartree): -415.811615
Enthalpy at 298.15 K (Hartree): -415.810671
Free energy at 298.15 K (Hartree): -415.852298
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1338.846299801
Atomization energy at 298.15 K (kcal/mol): -1346.532030033
Atomization enthalpy at 298.15 K (kcal/mol): -1354.236585535
Atomization free energy at 298.15 K (kcal/mol): -1245.3606364901