Molecule SMILES: C1C2CCC=C3CCC123
Rotational constants A, B, C (GHz): 2.69385, 1.75238, 1.25339
Dipole moment mu (Debye): 0.3683
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1070.1772
Zero-point vibrational energy (Hartree): 0.18515
Internal energy at 0 K (Hartree): -349.945679
Internal energy at 298.15 K (Hartree): -349.938164
Enthalpy at 298.15 K (Hartree): -349.93722
Free energy at 298.15 K (Hartree): -349.977164
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -2084.242905595
Atomization energy at 298.15 K (kcal/mol): -2098.192430665
Atomization enthalpy at 298.15 K (kcal/mol): -2110.047330693
Atomization free energy at 298.15 K (kcal/mol): -1941.6301901831