Molecule SMILES: CC1CC1C=O
Rotational constants A, B, C (GHz): 6.66589, 2.4248, 2.01739
Dipole moment mu (Debye): 3.3091
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 637.5147
Zero-point vibrational energy (Hartree): 0.118807
Internal energy at 0 K (Hartree): -270.434394
Internal energy at 298.15 K (Hartree): -270.427936
Enthalpy at 298.15 K (Hartree): -270.426992
Free energy at 298.15 K (Hartree): -270.464394
Heat capacity at 298.15 K (cal/mol K): 22.99
Atomization energy at 0 K (kcal/mol): -1338.960506439
Atomization energy at 298.15 K (kcal/mol): -1347.350929278
Atomization enthalpy at 298.15 K (kcal/mol): -1355.056739798
Atomization free energy at 298.15 K (kcal/mol): -1249.2831952491