Molecule SMILES: C1CN2C3C4C3C(=C1)C24
Rotational constants A, B, C (GHz): 3.54557, 1.97695, 1.62236
Dipole moment mu (Debye): 0.6918
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 861.8714
Zero-point vibrational energy (Hartree): 0.150125
Internal energy at 0 K (Hartree): -364.702966
Internal energy at 298.15 K (Hartree): -364.696839
Enthalpy at 298.15 K (Hartree): -364.695894
Free energy at 298.15 K (Hartree): -364.732889
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1783.676762248
Atomization energy at 298.15 K (kcal/mol): -1795.8309840691
Atomization enthalpy at 298.15 K (kcal/mol): -1805.906268573
Atomization free energy at 298.15 K (kcal/mol): -1659.832213517