Molecule SMILES: CC1OC2CC1C(C)=C2
Rotational constants A, B, C (GHz): 2.24678, 1.87768, 1.39561
Dipole moment mu (Debye): 1.6734
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1044.7555
Zero-point vibrational energy (Hartree): 0.183829
Internal energy at 0 K (Hartree): -387.103725
Internal energy at 298.15 K (Hartree): -387.09566
Enthalpy at 298.15 K (Hartree): -387.094716
Free energy at 298.15 K (Hartree): -387.135781
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -2046.742340246
Atomization energy at 298.15 K (kcal/mol): -2060.346107857
Atomization enthalpy at 298.15 K (kcal/mol): -2072.201007885
Atomization free energy at 298.15 K (kcal/mol): -1904.231908801