Molecule SMILES: CC1COCC(C)=C1C
Rotational constants A, B, C (GHz): 1.96939, 1.66856, 0.97577
Dipole moment mu (Debye): 1.4063
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1293.8343
Zero-point vibrational energy (Hartree): 0.205242
Internal energy at 0 K (Hartree): -388.31082
Internal energy at 298.15 K (Hartree): -388.300951
Enthalpy at 298.15 K (Hartree): -388.300007
Free energy at 298.15 K (Hartree): -388.345176
Heat capacity at 298.15 K (cal/mol K): 37.214
Atomization energy at 0 K (kcal/mol): -2176.353696687
Atomization energy at 298.15 K (kcal/mol): -2190.60254355
Atomization enthalpy at 298.15 K (kcal/mol): -2203.643435588
Atomization free energy at 298.15 K (kcal/mol): -2021.91557417