Molecule SMILES: C1C2CC3C=CCC3C12
Rotational constants A, B, C (GHz): 2.86089, 1.72796, 1.43332
Dipole moment mu (Debye): 0.2992
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1001.5557
Zero-point vibrational energy (Hartree): 0.18659
Internal energy at 0 K (Hartree): -349.969957
Internal energy at 298.15 K (Hartree): -349.96294
Enthalpy at 298.15 K (Hartree): -349.961996
Free energy at 298.15 K (Hartree): -350.001135
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -2099.4775690971
Atomization energy at 298.15 K (kcal/mol): -2113.7395936491
Atomization enthalpy at 298.15 K (kcal/mol): -2125.594493677
Atomization free energy at 298.15 K (kcal/mol): -1956.672208422