Molecule SMILES: COC12CC1C=CC2C
Rotational constants A, B, C (GHz): 2.45483, 1.59139, 1.19035
Dipole moment mu (Debye): 1.0437
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1131.2156
Zero-point vibrational energy (Hartree): 0.181936
Internal energy at 0 K (Hartree): -387.076249
Internal energy at 298.15 K (Hartree): -387.067332
Enthalpy at 298.15 K (Hartree): -387.066387
Free energy at 298.15 K (Hartree): -387.109529
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -2029.5009029621
Atomization energy at 298.15 K (kcal/mol): -2042.5700329051
Atomization enthalpy at 298.15 K (kcal/mol): -2054.424305424
Atomization free energy at 298.15 K (kcal/mol): -1887.758542533