Molecule SMILES: c1c(n2c(o1)nnn2)N
Rotational constants A, B, C (GHz): 3.42465, 1.85369, 1.20423
Dipole moment mu (Debye): 6.9814
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 910.576
Zero-point vibrational energy (Hartree): 0.079907
Internal energy at 0 K (Hartree): -464.947393
Internal energy at 298.15 K (Hartree): -464.940863
Enthalpy at 298.15 K (Hartree): -464.939919
Free energy at 298.15 K (Hartree): -464.97827
Heat capacity at 298.15 K (cal/mol K): 24.749
Atomization energy at 0 K (kcal/mol): -1206.306986366
Atomization energy at 298.15 K (kcal/mol): -1212.873868051
Atomization enthalpy at 298.15 K (kcal/mol): -1219.391804034
Atomization free energy at 298.15 K (kcal/mol): -1121.6855151891