Molecule SMILES: c1(c(noc(=O)n1)N)N
Rotational constants A, B, C (GHz): 3.21159, 1.49701, 1.0262
Dipole moment mu (Debye): 7.8876
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1056.9111
Zero-point vibrational energy (Hartree): 0.090507
Internal energy at 0 K (Hartree): -486.079587
Internal energy at 298.15 K (Hartree): -486.072039
Enthalpy at 298.15 K (Hartree): -486.071095
Free energy at 298.15 K (Hartree): -486.111633
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1301.188229693
Atomization energy at 298.15 K (kcal/mol): -1308.00485996
Atomization enthalpy at 298.15 K (kcal/mol): -1315.115791948
Atomization free energy at 298.15 K (kcal/mol): -1210.666918898