Molecule SMILES: CC1(CO1)C1CC1C=O
Rotational constants A, B, C (GHz): 2.66223, 1.20312, 1.05418
Dipole moment mu (Debye): 4.3147
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1218.2838
Zero-point vibrational energy (Hartree): 0.157041
Internal energy at 0 K (Hartree): -423.007605
Internal energy at 298.15 K (Hartree): -422.998507
Enthalpy at 298.15 K (Hartree): -422.997563
Free energy at 298.15 K (Hartree): -423.041725
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1850.0929423171
Atomization energy at 298.15 K (kcal/mol): -1861.2707601341
Atomization enthalpy at 298.15 K (kcal/mol): -1871.939668152
Atomization free energy at 298.15 K (kcal/mol): -1721.992627548