Molecule SMILES: CC1COCC(C)=CC1
Rotational constants A, B, C (GHz): 2.98879, 1.15102, 0.88845
Dipole moment mu (Debye): 1.0909
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1396.4655
Zero-point vibrational energy (Hartree): 0.206109
Internal energy at 0 K (Hartree): -388.301886
Internal energy at 298.15 K (Hartree): -388.292426
Enthalpy at 298.15 K (Hartree): -388.291482
Free energy at 298.15 K (Hartree): -388.335972
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -2170.7475312811
Atomization energy at 298.15 K (kcal/mol): -2185.253029325
Atomization enthalpy at 298.15 K (kcal/mol): -2198.293921363
Atomization free energy at 298.15 K (kcal/mol): -2016.139981334