Molecule SMILES: C1C2CC3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.49772, 2.00285, 1.68596
Dipole moment mu (Debye): 0.2668
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 862.2621
Zero-point vibrational energy (Hartree): 0.163161
Internal energy at 0 K (Hartree): -348.691317
Internal energy at 298.15 K (Hartree): -348.685512
Enthalpy at 298.15 K (Hartree): -348.684568
Free energy at 298.15 K (Hartree): -348.720883
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1924.9710812511
Atomization energy at 298.15 K (kcal/mol): -1938.2165412231
Atomization enthalpy at 298.15 K (kcal/mol): -1948.885449241
Atomization free energy at 298.15 K (kcal/mol): -1794.5251378401