Molecule SMILES: CC1(CO)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.10521, 1.42551, 0.99807
Dipole moment mu (Debye): 2.7088
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1257.9744
Zero-point vibrational energy (Hartree): 0.179351
Internal energy at 0 K (Hartree): -424.226461
Internal energy at 298.15 K (Hartree): -424.215967
Enthalpy at 298.15 K (Hartree): -424.215023
Free energy at 298.15 K (Hartree): -424.261499
Heat capacity at 298.15 K (cal/mol K): 38.352
Atomization energy at 0 K (kcal/mol): -1987.084432107
Atomization energy at 298.15 K (kcal/mol): -1999.163352848
Atomization enthalpy at 298.15 K (kcal/mol): -2011.018252876
Atomization free energy at 298.15 K (kcal/mol): -1846.189208828