Molecule SMILES: C1C2C3C4C=CC3C1N24
Rotational constants A, B, C (GHz): 3.75806, 2.0135, 1.7605
Dipole moment mu (Debye): 1.4622
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 825.3119
Zero-point vibrational energy (Hartree): 0.152395
Internal energy at 0 K (Hartree): -364.766393
Internal energy at 298.15 K (Hartree): -364.760879
Enthalpy at 298.15 K (Hartree): -364.759934
Free energy at 298.15 K (Hartree): -364.795806
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1823.4777755911
Atomization energy at 298.15 K (kcal/mol): -1836.0166604291
Atomization enthalpy at 298.15 K (kcal/mol): -1846.091944933
Atomization free energy at 298.15 K (kcal/mol): -1699.3131972701