Molecule SMILES: CC1=CCC2CC1CO2
Rotational constants A, B, C (GHz): 2.6589, 1.66098, 1.3475
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1055.3197
Zero-point vibrational energy (Hartree): 0.185422
Internal energy at 0 K (Hartree): -387.119605
Internal energy at 298.15 K (Hartree): -387.111935
Enthalpy at 298.15 K (Hartree): -387.11099
Free energy at 298.15 K (Hartree): -387.151386
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -2056.707183166
Atomization energy at 298.15 K (kcal/mol): -2070.5588168321
Atomization enthalpy at 298.15 K (kcal/mol): -2082.413089351
Atomization free energy at 298.15 K (kcal/mol): -1914.0241867461