Molecule SMILES: CC1(CC(=O)C=C1)C
Rotational constants A, B, C (GHz): 3.81262, 1.51352, 1.42401
Dipole moment mu (Debye): 3.6287
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 965.4102
Zero-point vibrational energy (Hartree): 0.153237
Internal energy at 0 K (Hartree): -347.851192
Internal energy at 298.15 K (Hartree): -347.843229
Enthalpy at 298.15 K (Hartree): -347.842285
Free energy at 298.15 K (Hartree): -347.883522
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1792.4662808111
Atomization energy at 298.15 K (kcal/mol): -1803.4677685991
Atomization enthalpy at 298.15 K (kcal/mol): -1813.544308121
Atomization free energy at 298.15 K (kcal/mol): -1672.6258670091