Molecule SMILES: C1C2CC1C1CC2C=C1
Rotational constants A, B, C (GHz): 2.82689, 1.91174, 1.89947
Dipole moment mu (Debye): 0.1097
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 891.2478
Zero-point vibrational energy (Hartree): 0.188362
Internal energy at 0 K (Hartree): -349.925407
Internal energy at 298.15 K (Hartree): -349.919372
Enthalpy at 298.15 K (Hartree): -349.918428
Free energy at 298.15 K (Hartree): -349.955217
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -2071.5220431471
Atomization energy at 298.15 K (kcal/mol): -2086.4002815371
Atomization enthalpy at 298.15 K (kcal/mol): -2098.255181565
Atomization free energy at 298.15 K (kcal/mol): -1927.8582501601