Molecule SMILES: C(=Nc1[nH]c(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 7.06197, 0.83388, 0.74934
Dipole moment mu (Debye): 6.4556
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1411.0086
Zero-point vibrational energy (Hartree): 0.102826
Internal energy at 0 K (Hartree): -466.241127
Internal energy at 298.15 K (Hartree): -466.232714
Enthalpy at 298.15 K (Hartree): -466.23177
Free energy at 298.15 K (Hartree): -466.274501
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1390.285095058
Atomization energy at 298.15 K (kcal/mol): -1397.447482784
Atomization enthalpy at 298.15 K (kcal/mol): -1405.151410777
Atomization free energy at 298.15 K (kcal/mol): -1293.859552082