Molecule SMILES: CC1C2CC=CC1C2C
Rotational constants A, B, C (GHz): 2.27561, 1.61585, 1.39683
Dipole moment mu (Debye): 0.2067
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1111.922
Zero-point vibrational energy (Hartree): 0.207594
Internal energy at 0 K (Hartree): -351.160786
Internal energy at 298.15 K (Hartree): -351.152378
Enthalpy at 298.15 K (Hartree): -351.151434
Free energy at 298.15 K (Hartree): -351.192927
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -2218.881864144
Atomization energy at 298.15 K (kcal/mol): -2234.0481291651
Atomization enthalpy at 298.15 K (kcal/mol): -2247.089021203
Atomization free energy at 298.15 K (kcal/mol): -2063.3098328641