Molecule SMILES: C1C2C3C4C=CC2C1N34
Rotational constants A, B, C (GHz): 3.25572, 2.19147, 1.75997
Dipole moment mu (Debye): 1.3422
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 826.4445
Zero-point vibrational energy (Hartree): 0.152588
Internal energy at 0 K (Hartree): -364.782701
Internal energy at 298.15 K (Hartree): -364.777118
Enthalpy at 298.15 K (Hartree): -364.776174
Free energy at 298.15 K (Hartree): -364.812154
Heat capacity at 298.15 K (cal/mol K): 25.337
Atomization energy at 0 K (kcal/mol): -1833.711192363
Atomization energy at 298.15 K (kcal/mol): -1846.2067790801
Atomization enthalpy at 298.15 K (kcal/mol): -1856.282691093
Atomization free energy at 298.15 K (kcal/mol): -1709.5717144021