Molecule SMILES: c1cn[nH]c(=O)c1N
Rotational constants A, B, C (GHz): 3.52988, 2.33797, 1.40695
Dipole moment mu (Debye): 3.0622
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 806.0524
Zero-point vibrational energy (Hartree): 0.098785
Internal energy at 0 K (Hartree): -394.83135
Internal energy at 298.15 K (Hartree): -394.824821
Enthalpy at 298.15 K (Hartree): -394.823877
Free energy at 298.15 K (Hartree): -394.861766
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1334.545353115
Atomization energy at 298.15 K (kcal/mol): -1342.002042562
Atomization enthalpy at 298.15 K (kcal/mol): -1349.113602059
Atomization free energy at 298.15 K (kcal/mol): -1246.00697076