Molecule SMILES: CC(O)C1C(C)C1C=O
Rotational constants A, B, C (GHz): 1.8043, 1.39939, 1.05773
Dipole moment mu (Debye): 3.0222
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1279.9133
Zero-point vibrational energy (Hartree): 0.180217
Internal energy at 0 K (Hartree): -424.223042
Internal energy at 298.15 K (Hartree): -424.212819
Enthalpy at 298.15 K (Hartree): -424.211874
Free energy at 298.15 K (Hartree): -424.258863
Heat capacity at 298.15 K (cal/mol K): 37.357
Atomization energy at 0 K (kcal/mol): -1984.9389788361
Atomization energy at 298.15 K (kcal/mol): -1997.1879545161
Atomization enthalpy at 298.15 K (kcal/mol): -2009.042227035
Atomization free energy at 298.15 K (kcal/mol): -1844.5350951041