Molecule SMILES: CC(O)C1(CC1)C(C)=O
Rotational constants A, B, C (GHz): 2.22832, 1.38249, 1.07185
Dipole moment mu (Debye): 2.1676
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1224.7006
Zero-point vibrational energy (Hartree): 0.179645
Internal energy at 0 K (Hartree): -424.236122
Internal energy at 298.15 K (Hartree): -424.225922
Enthalpy at 298.15 K (Hartree): -424.224978
Free energy at 298.15 K (Hartree): -424.27104
Heat capacity at 298.15 K (cal/mol K): 38.036
Atomization energy at 0 K (kcal/mol): -1993.1467965561
Atomization energy at 298.15 K (kcal/mol): -2005.4102049431
Atomization enthalpy at 298.15 K (kcal/mol): -2017.265104971
Atomization free energy at 298.15 K (kcal/mol): -1852.1762721971