Molecule SMILES: CC1=CC2C=CC3C1N23
Rotational constants A, B, C (GHz): 3.17008, 1.68777, 1.50587
Dipole moment mu (Debye): 1.9005
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 954.3106
Zero-point vibrational energy (Hartree): 0.149863
Internal energy at 0 K (Hartree): -364.801065
Internal energy at 298.15 K (Hartree): -364.794161
Enthalpy at 298.15 K (Hartree): -364.793217
Free energy at 298.15 K (Hartree): -364.832034
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1845.2347676391
Atomization energy at 298.15 K (kcal/mol): -1856.9014149671
Atomization enthalpy at 298.15 K (kcal/mol): -1866.97732698
Atomization free energy at 298.15 K (kcal/mol): -1722.0465933221