Molecule SMILES: CC1C=C(C)CC1=O
Rotational constants A, B, C (GHz): 3.45299, 1.64589, 1.19133
Dipole moment mu (Debye): 2.7283
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1036.5263
Zero-point vibrational energy (Hartree): 0.152646
Internal energy at 0 K (Hartree): -347.851074
Internal energy at 298.15 K (Hartree): -347.842782
Enthalpy at 298.15 K (Hartree): -347.841838
Free energy at 298.15 K (Hartree): -347.883852
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1792.392234749
Atomization energy at 298.15 K (kcal/mol): -1803.1872720761
Atomization enthalpy at 298.15 K (kcal/mol): -1813.263811598
Atomization free energy at 298.15 K (kcal/mol): -1672.832944979