Molecule SMILES: COC1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.38121, 1.52256, 1.41614
Dipole moment mu (Debye): 0.8756
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1085.051
Zero-point vibrational energy (Hartree): 0.184235
Internal energy at 0 K (Hartree): -387.080583
Internal energy at 298.15 K (Hartree): -387.072217
Enthalpy at 298.15 K (Hartree): -387.071273
Free energy at 298.15 K (Hartree): -387.11335
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -2032.220526968
Atomization energy at 298.15 K (kcal/mol): -2045.6354143701
Atomization enthalpy at 298.15 K (kcal/mol): -2057.490314398
Atomization free energy at 298.15 K (kcal/mol): -1890.156254422