Molecule SMILES: COC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.36688, 1.30613, 1.14823
Dipole moment mu (Debye): 0.8899
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1162.6834
Zero-point vibrational energy (Hartree): 0.184377
Internal energy at 0 K (Hartree): -387.073064
Internal energy at 298.15 K (Hartree): -387.065026
Enthalpy at 298.15 K (Hartree): -387.064082
Free energy at 298.15 K (Hartree): -387.10569
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -2027.502286797
Atomization energy at 298.15 K (kcal/mol): -2041.1229971511
Atomization enthalpy at 298.15 K (kcal/mol): -2052.977897179
Atomization free energy at 298.15 K (kcal/mol): -1885.3495354821