Molecule SMILES: CN=C1NN=CNC1=N
Rotational constants A, B, C (GHz): 2.61972, 1.61241, 1.0044
Dipole moment mu (Debye): 3.7066
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1133.5042
Zero-point vibrational energy (Hartree): 0.126218
Internal energy at 0 K (Hartree): -430.242219
Internal energy at 298.15 K (Hartree): -430.233971
Enthalpy at 298.15 K (Hartree): -430.233027
Free energy at 298.15 K (Hartree): -430.275222
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1527.303567735
Atomization energy at 298.15 K (kcal/mol): -1536.347227443
Atomization enthalpy at 298.15 K (kcal/mol): -1545.237147446
Atomization free energy at 298.15 K (kcal/mol): -1417.53028082