Molecule SMILES: C1C2C=CC3=NC=C1N23
Rotational constants A, B, C (GHz): 2.98556, 2.52275, 1.54454
Dipole moment mu (Debye): 3.5694
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 817.1364
Zero-point vibrational energy (Hartree): 0.116471
Internal energy at 0 K (Hartree): -379.617683
Internal energy at 298.15 K (Hartree): -379.611931
Enthalpy at 298.15 K (Hartree): -379.610987
Free energy at 298.15 K (Hartree): -379.647492
Heat capacity at 298.15 K (cal/mol K): 23.919
Atomization energy at 0 K (kcal/mol): -1581.899360771
Atomization energy at 298.15 K (kcal/mol): -1591.6226127261
Atomization enthalpy at 298.15 K (kcal/mol): -1599.919536724
Atomization free energy at 298.15 K (kcal/mol): -1477.7316117531