Molecule SMILES: COCC1CC1C(C)=O
Rotational constants A, B, C (GHz): 3.25558, 0.83226, 0.74888
Dipole moment mu (Debye): 2.1862
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1614.5792
Zero-point vibrational energy (Hartree): 0.179924
Internal energy at 0 K (Hartree): -424.225413
Internal energy at 298.15 K (Hartree): -424.215003
Enthalpy at 298.15 K (Hartree): -424.214059
Free energy at 298.15 K (Hartree): -424.261899
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -1986.4268026751
Atomization energy at 298.15 K (kcal/mol): -1998.5584341721
Atomization enthalpy at 298.15 K (kcal/mol): -2010.4133342
Atomization free energy at 298.15 K (kcal/mol): -1846.4402124281