Molecule SMILES: CCC12CC1CC=C2C
Rotational constants A, B, C (GHz): 2.02253, 1.61062, 1.24318
Dipole moment mu (Debye): 0.2701
Isotropic polarizability alpha (Bohr^3): 91.0
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1187.4996
Zero-point vibrational energy (Hartree): 0.205797
Internal energy at 0 K (Hartree): -351.17078
Internal energy at 298.15 K (Hartree): -351.161484
Enthalpy at 298.15 K (Hartree): -351.16054
Free energy at 298.15 K (Hartree): -351.204347
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2225.15318909
Atomization energy at 298.15 K (kcal/mol): -2239.7622261191
Atomization enthalpy at 298.15 K (kcal/mol): -2252.803118157
Atomization free energy at 298.15 K (kcal/mol): -2070.475985644