Molecule SMILES: CN=C1ON=CC(N)=N1
Rotational constants A, B, C (GHz): 3.84422, 1.23346, 0.9395
Dipole moment mu (Debye): 5.2083
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1197.0058
Zero-point vibrational energy (Hartree): 0.111925
Internal energy at 0 K (Hartree): -450.105795
Internal energy at 298.15 K (Hartree): -450.097219
Enthalpy at 298.15 K (Hartree): -450.096275
Free energy at 298.15 K (Hartree): -450.139424
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1453.967218414
Atomization energy at 298.15 K (kcal/mol): -1461.916502426
Atomization enthalpy at 298.15 K (kcal/mol): -1470.213426424
Atomization free energy at 298.15 K (kcal/mol): -1351.324316266