Molecule SMILES: CC1C2C3C4C=CC13N24
Rotational constants A, B, C (GHz): 3.85621, 1.67034, 1.42525
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 949.9578
Zero-point vibrational energy (Hartree): 0.148728
Internal energy at 0 K (Hartree): -364.687536
Internal energy at 298.15 K (Hartree): -364.680893
Enthalpy at 298.15 K (Hartree): -364.679948
Free energy at 298.15 K (Hartree): -364.718086
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1773.9942983781
Atomization energy at 298.15 K (kcal/mol): -1785.8247255551
Atomization enthalpy at 298.15 K (kcal/mol): -1795.900010059
Atomization free energy at 298.15 K (kcal/mol): -1650.5431977901