Molecule SMILES: CC1CC(CO)C(C)=C1
Rotational constants A, B, C (GHz): 2.83512, 1.08149, 0.84424
Dipole moment mu (Debye): 1.3037
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1446.919
Zero-point vibrational energy (Hartree): 0.205065
Internal energy at 0 K (Hartree): -388.311733
Internal energy at 298.15 K (Hartree): -388.301636
Enthalpy at 298.15 K (Hartree): -388.300692
Free energy at 298.15 K (Hartree): -388.346605
Heat capacity at 298.15 K (cal/mol K): 37.772
Atomization energy at 0 K (kcal/mol): -2176.9266124041
Atomization energy at 298.15 K (kcal/mol): -2191.032387215
Atomization enthalpy at 298.15 K (kcal/mol): -2204.073279253
Atomization free energy at 298.15 K (kcal/mol): -2022.8122845311