Molecule SMILES: CN=C1C=C(N)OC=N1
Rotational constants A, B, C (GHz): 4.10514, 1.1316, 0.89268
Dipole moment mu (Debye): 4.327
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1262.6874
Zero-point vibrational energy (Hartree): 0.125157
Internal energy at 0 K (Hartree): -434.095325
Internal energy at 298.15 K (Hartree): -434.086954
Enthalpy at 298.15 K (Hartree): -434.086009
Free energy at 298.15 K (Hartree): -434.128425
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1596.001370528
Atomization energy at 298.15 K (kcal/mol): -1604.968474138
Atomization enthalpy at 298.15 K (kcal/mol): -1613.857766632
Atomization free energy at 298.15 K (kcal/mol): -1486.649142152