Molecule SMILES: C1CCC=CCC=CC1
Rotational constants A, B, C (GHz): 2.02772, 1.68972, 1.04986
Dipole moment mu (Debye): 0.3045
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1223.868
Zero-point vibrational energy (Hartree): 0.208756
Internal energy at 0 K (Hartree): -351.160992
Internal energy at 298.15 K (Hartree): -351.152555
Enthalpy at 298.15 K (Hartree): -351.151611
Free energy at 298.15 K (Hartree): -351.193461
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -2219.0111309981
Atomization energy at 298.15 K (kcal/mol): -2234.1591982581
Atomization enthalpy at 298.15 K (kcal/mol): -2247.200090296
Atomization free energy at 298.15 K (kcal/mol): -2063.6449226701