Molecule SMILES: CC1CC=C(C)C1=O
Rotational constants A, B, C (GHz): 3.20312, 1.89752, 1.27829
Dipole moment mu (Debye): 3.0641
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 983.7296
Zero-point vibrational energy (Hartree): 0.153384
Internal energy at 0 K (Hartree): -347.859415
Internal energy at 298.15 K (Hartree): -347.851085
Enthalpy at 298.15 K (Hartree): -347.850141
Free energy at 298.15 K (Hartree): -347.892447
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1797.6262873181
Atomization energy at 298.15 K (kcal/mol): -1808.3974793031
Atomization enthalpy at 298.15 K (kcal/mol): -1818.474018825
Atomization free energy at 298.15 K (kcal/mol): -1678.2263848341