Molecule SMILES: CC1COCC=CC=C1
Rotational constants A, B, C (GHz): 2.38018, 1.54171, 1.06899
Dipole moment mu (Debye): 1.2999
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1190.538
Zero-point vibrational energy (Hartree): 0.184239
Internal energy at 0 K (Hartree): -387.085675
Internal energy at 298.15 K (Hartree): -387.077199
Enthalpy at 298.15 K (Hartree): -387.076255
Free energy at 298.15 K (Hartree): -387.118494
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -2035.415802796
Atomization energy at 298.15 K (kcal/mol): -2048.761664208
Atomization enthalpy at 298.15 K (kcal/mol): -2060.616564236
Atomization free energy at 298.15 K (kcal/mol): -1893.384160718