Molecule SMILES: C1C2CCC3C=CC2C13
Rotational constants A, B, C (GHz): 2.53126, 2.09884, 1.80736
Dipole moment mu (Debye): 0.1635
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 903.2085
Zero-point vibrational energy (Hartree): 0.18796
Internal energy at 0 K (Hartree): -349.962281
Internal energy at 298.15 K (Hartree): -349.955979
Enthalpy at 298.15 K (Hartree): -349.955035
Free energy at 298.15 K (Hartree): -349.992336
Heat capacity at 298.15 K (cal/mol K): 28.303
Atomization energy at 0 K (kcal/mol): -2094.6608100131
Atomization energy at 298.15 K (kcal/mol): -2109.3715035001
Atomization enthalpy at 298.15 K (kcal/mol): -2121.226403528
Atomization free energy at 298.15 K (kcal/mol): -1951.1507567311