Molecule SMILES: CC1C=CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.10609, 1.5149, 1.22526
Dipole moment mu (Debye): 2.5314
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1153.8045
Zero-point vibrational energy (Hartree): 0.181255
Internal energy at 0 K (Hartree): -387.117667
Internal energy at 298.15 K (Hartree): -387.108369
Enthalpy at 298.15 K (Hartree): -387.107425
Free energy at 298.15 K (Hartree): -387.151745
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -2055.491070724
Atomization energy at 298.15 K (kcal/mol): -2068.3211197381
Atomization enthalpy at 298.15 K (kcal/mol): -2080.176019766
Atomization free energy at 298.15 K (kcal/mol): -1914.2494624771