Molecule SMILES: C1C2CC3CC12C=CC3
Rotational constants A, B, C (GHz): 2.59587, 2.03573, 1.53701
Dipole moment mu (Debye): 0.2806
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 955.6038
Zero-point vibrational energy (Hartree): 0.186452
Internal energy at 0 K (Hartree): -349.945108
Internal energy at 298.15 K (Hartree): -349.938304
Enthalpy at 298.15 K (Hartree): -349.93736
Free energy at 298.15 K (Hartree): -349.975667
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -2083.884597956
Atomization energy at 298.15 K (kcal/mol): -2098.2802819251
Atomization enthalpy at 298.15 K (kcal/mol): -2110.135181953
Atomization free energy at 298.15 K (kcal/mol): -1940.69080921