Molecule SMILES: C(=Nc1[nH]c(=O)on1)N
Rotational constants A, B, C (GHz): 7.19493, 0.83921, 0.75707
Dipole moment mu (Debye): 8.3597
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1385.4664
Zero-point vibrational energy (Hartree): 0.090142
Internal energy at 0 K (Hartree): -486.098629
Internal energy at 298.15 K (Hartree): -486.090577
Enthalpy at 298.15 K (Hartree): -486.089633
Free energy at 298.15 K (Hartree): -486.131692
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1313.137256071
Atomization energy at 298.15 K (kcal/mol): -1319.637621802
Atomization enthalpy at 298.15 K (kcal/mol): -1326.74855379
Atomization free energy at 298.15 K (kcal/mol): -1223.254121929