Molecule SMILES: COC12CC=CC1C2C
Rotational constants A, B, C (GHz): 2.46574, 1.47831, 1.23202
Dipole moment mu (Debye): 1.1367
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1141.2348
Zero-point vibrational energy (Hartree): 0.181854
Internal energy at 0 K (Hartree): -387.078161
Internal energy at 298.15 K (Hartree): -387.069183
Enthalpy at 298.15 K (Hartree): -387.068239
Free energy at 298.15 K (Hartree): -387.111452
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -2030.7007001701
Atomization energy at 298.15 K (kcal/mol): -2043.731552064
Atomization enthalpy at 298.15 K (kcal/mol): -2055.586452092
Atomization free energy at 298.15 K (kcal/mol): -1888.9652423401