Molecule SMILES: CC1CC(C=C1)C(C)=O
Rotational constants A, B, C (GHz): 3.59277, 1.03687, 0.92283
Dipole moment mu (Debye): 2.2879
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1366.2894
Zero-point vibrational energy (Hartree): 0.181439
Internal energy at 0 K (Hartree): -387.131031
Internal energy at 298.15 K (Hartree): -387.121455
Enthalpy at 298.15 K (Hartree): -387.120511
Free energy at 298.15 K (Hartree): -387.166483
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -2063.8771010001
Atomization energy at 298.15 K (kcal/mol): -2076.5327025121
Atomization enthalpy at 298.15 K (kcal/mol): -2088.38760254
Atomization free energy at 298.15 K (kcal/mol): -1923.4976901191