Molecule SMILES: C1C=Cn2c1c(nn2)N
Rotational constants A, B, C (GHz): 3.52878, 1.63057, 1.1249
Dipole moment mu (Debye): 4.5783
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1014.027
Zero-point vibrational energy (Hartree): 0.115893
Internal energy at 0 K (Hartree): -412.989317
Internal energy at 298.15 K (Hartree): -412.982403
Enthalpy at 298.15 K (Hartree): -412.981459
Free energy at 298.15 K (Hartree): -413.020486
Heat capacity at 298.15 K (cal/mol K): 27.01
Atomization energy at 0 K (kcal/mol): -1517.5520778751
Atomization energy at 298.15 K (kcal/mol): -1526.544909354
Atomization enthalpy at 298.15 K (kcal/mol): -1534.841833352
Atomization free energy at 298.15 K (kcal/mol): -1413.621527259