Molecule SMILES: CC(=N)OC1=NON=C1
Rotational constants A, B, C (GHz): 5.05653, 1.02631, 0.85769
Dipole moment mu (Debye): 3.5278
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1264.4259
Zero-point vibrational energy (Hartree): 0.099901
Internal energy at 0 K (Hartree): -469.964177
Internal energy at 298.15 K (Hartree): -469.956231
Enthalpy at 298.15 K (Hartree): -469.955286
Free energy at 298.15 K (Hartree): -469.997994
Heat capacity at 298.15 K (cal/mol K): 28.064
Atomization energy at 0 K (kcal/mol): -1377.371587347
Atomization energy at 298.15 K (kcal/mol): -1384.827649285
Atomization enthalpy at 298.15 K (kcal/mol): -1392.530949769
Atomization free energy at 298.15 K (kcal/mol): -1281.584221024