Molecule SMILES: CCC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.83561, 1.07294, 1.03568
Dipole moment mu (Debye): 0.209
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1255.0975
Zero-point vibrational energy (Hartree): 0.183895
Internal energy at 0 K (Hartree): -349.901289
Internal energy at 298.15 K (Hartree): -349.893595
Enthalpy at 298.15 K (Hartree): -349.892651
Free energy at 298.15 K (Hartree): -349.933513
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -2056.3877810851
Atomization energy at 298.15 K (kcal/mol): -2070.2249820441
Atomization enthalpy at 298.15 K (kcal/mol): -2082.079882072
Atomization free energy at 298.15 K (kcal/mol): -1914.2387948241