Molecule SMILES: Cn1c2c[nH]cc2nn1
Rotational constants A, B, C (GHz): 3.56581, 1.64852, 1.13544
Dipole moment mu (Debye): 5.2097
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1009.4744
Zero-point vibrational energy (Hartree): 0.115794
Internal energy at 0 K (Hartree): -412.986042
Internal energy at 298.15 K (Hartree): -412.978943
Enthalpy at 298.15 K (Hartree): -412.977999
Free energy at 298.15 K (Hartree): -413.01758
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1515.4969859
Atomization energy at 298.15 K (kcal/mol): -1524.373728214
Atomization enthalpy at 298.15 K (kcal/mol): -1532.670652212
Atomization free energy at 298.15 K (kcal/mol): -1411.797986105