Molecule SMILES: CC1=CCC(C)(C1)C=O
Rotational constants A, B, C (GHz): 2.547, 1.19486, 1.10489
Dipole moment mu (Debye): 2.6121
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1259.6151
Zero-point vibrational energy (Hartree): 0.180872
Internal energy at 0 K (Hartree): -387.127862
Internal energy at 298.15 K (Hartree): -387.118356
Enthalpy at 298.15 K (Hartree): -387.117412
Free energy at 298.15 K (Hartree): -387.162373
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -2061.8885249791
Atomization energy at 298.15 K (kcal/mol): -2074.5880521211
Atomization enthalpy at 298.15 K (kcal/mol): -2086.442952149
Atomization free energy at 298.15 K (kcal/mol): -1920.9186281291