Molecule SMILES: NC1=C(OC=N)C=NN1
Rotational constants A, B, C (GHz): 3.33849, 1.13551, 0.87419
Dipole moment mu (Debye): 2.5955
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1256.7779
Zero-point vibrational energy (Hartree): 0.114211
Internal energy at 0 K (Hartree): -450.126832
Internal energy at 298.15 K (Hartree): -450.118393
Enthalpy at 298.15 K (Hartree): -450.117448
Free energy at 298.15 K (Hartree): -450.160786
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1467.168125247
Atomization energy at 298.15 K (kcal/mol): -1475.203377992
Atomization enthalpy at 298.15 K (kcal/mol): -1483.499674481
Atomization free energy at 298.15 K (kcal/mol): -1364.729163524