Molecule SMILES: CN=C1ON=CNC1=N
Rotational constants A, B, C (GHz): 2.61281, 1.64445, 1.0156
Dipole moment mu (Debye): 4.4317
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1111.8388
Zero-point vibrational energy (Hartree): 0.112406
Internal energy at 0 K (Hartree): -450.093025
Internal energy at 298.15 K (Hartree): -450.0846
Enthalpy at 298.15 K (Hartree): -450.083656
Free energy at 298.15 K (Hartree): -450.127348
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1445.953928484
Atomization energy at 298.15 K (kcal/mol): -1453.997966355
Atomization enthalpy at 298.15 K (kcal/mol): -1462.294890353
Atomization free energy at 298.15 K (kcal/mol): -1343.746517582