Molecule SMILES: c1nc2c(o1)c(on2)N
Rotational constants A, B, C (GHz): 3.65807, 1.68226, 1.15354
Dipole moment mu (Debye): 5.1001
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 944.3115
Zero-point vibrational energy (Hartree): 0.080097
Internal energy at 0 K (Hartree): -468.783734
Internal energy at 298.15 K (Hartree): -468.77729
Enthalpy at 298.15 K (Hartree): -468.776346
Free energy at 298.15 K (Hartree): -468.814498
Heat capacity at 298.15 K (cal/mol K): 24.752
Atomization energy at 0 K (kcal/mol): -1264.484600774
Atomization energy at 298.15 K (kcal/mol): -1271.106075742
Atomization enthalpy at 298.15 K (kcal/mol): -1277.624011725
Atomization free energy at 298.15 K (kcal/mol): -1180.152411246