Molecule SMILES: CN=C1ON=NC=C1N
Rotational constants A, B, C (GHz): 2.65962, 1.58466, 0.99915
Dipole moment mu (Debye): 4.356
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1121.9409
Zero-point vibrational energy (Hartree): 0.110886
Internal energy at 0 K (Hartree): -450.093791
Internal energy at 298.15 K (Hartree): -450.08488
Enthalpy at 298.15 K (Hartree): -450.083936
Free energy at 298.15 K (Hartree): -450.127822
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1446.434600378
Atomization energy at 298.15 K (kcal/mol): -1454.173668875
Atomization enthalpy at 298.15 K (kcal/mol): -1462.470592873
Atomization free energy at 298.15 K (kcal/mol): -1344.043956848