Molecule SMILES: c1nc2c(n[nH]c2o1)N
Rotational constants A, B, C (GHz): 3.58873, 1.6711, 1.14165
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 964.7717
Zero-point vibrational energy (Hartree): 0.092658
Internal energy at 0 K (Hartree): -448.934783
Internal energy at 298.15 K (Hartree): -448.927804
Enthalpy at 298.15 K (Hartree): -448.926859
Free energy at 298.15 K (Hartree): -448.966134
Heat capacity at 298.15 K (cal/mol K): 26.334
Atomization energy at 0 K (kcal/mol): -1346.99826922
Atomization energy at 298.15 K (kcal/mol): -1354.172579617
Atomization enthalpy at 298.15 K (kcal/mol): -1361.282884096
Atomization free energy at 298.15 K (kcal/mol): -1256.296863342