Molecule SMILES: c1nc2c(o1)c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.57797, 1.68018, 1.1452
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 963.1908
Zero-point vibrational energy (Hartree): 0.093247
Internal energy at 0 K (Hartree): -448.936999
Internal energy at 298.15 K (Hartree): -448.930233
Enthalpy at 298.15 K (Hartree): -448.929289
Free energy at 298.15 K (Hartree): -448.968004
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1348.388829164
Atomization energy at 298.15 K (kcal/mol): -1355.696798978
Atomization enthalpy at 298.15 K (kcal/mol): -1362.807730966
Atomization free energy at 298.15 K (kcal/mol): -1257.470305172