Molecule SMILES: C1C23CCCC12C=CC3
Rotational constants A, B, C (GHz): 3.06759, 1.67331, 1.41292
Dipole moment mu (Debye): 0.2743
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1011.4843
Zero-point vibrational energy (Hartree): 0.18625
Internal energy at 0 K (Hartree): -349.969548
Internal energy at 298.15 K (Hartree): -349.962494
Enthalpy at 298.15 K (Hartree): -349.961549
Free energy at 298.15 K (Hartree): -350.000414
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -2099.220917916
Atomization energy at 298.15 K (kcal/mol): -2113.4597246351
Atomization enthalpy at 298.15 K (kcal/mol): -2125.313997154
Atomization free energy at 298.15 K (kcal/mol): -1956.219774433