Molecule SMILES: N=C1NC=NN1CC#N
Rotational constants A, B, C (GHz): 3.01664, 1.30824, 1.04486
Dipole moment mu (Debye): 5.8896
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1108.7847
Zero-point vibrational energy (Hartree): 0.102617
Internal energy at 0 K (Hartree): -429.06139
Internal energy at 298.15 K (Hartree): -429.05335
Enthalpy at 298.15 K (Hartree): -429.052406
Free energy at 298.15 K (Hartree): -429.095201
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1414.174362688
Atomization energy at 298.15 K (kcal/mol): -1421.57143878
Atomization enthalpy at 298.15 K (kcal/mol): -1429.275366773
Atomization free energy at 298.15 K (kcal/mol): -1318.279064817