Molecule SMILES: CC12CC=CC1C1CC21
Rotational constants A, B, C (GHz): 2.24824, 2.0273, 1.52324
Dipole moment mu (Debye): 0.2203
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 992.6112
Zero-point vibrational energy (Hartree): 0.184309
Internal energy at 0 K (Hartree): -349.939882
Internal energy at 298.15 K (Hartree): -349.93237
Enthalpy at 298.15 K (Hartree): -349.931425
Free energy at 298.15 K (Hartree): -349.971172
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -2080.6052359221
Atomization energy at 298.15 K (kcal/mol): -2094.5566435191
Atomization enthalpy at 298.15 K (kcal/mol): -2106.410916038
Atomization free energy at 298.15 K (kcal/mol): -1937.8701562551