Molecule SMILES: CN=C1NC(O)=CN=C1
Rotational constants A, B, C (GHz): 3.65162, 1.184, 0.89914
Dipole moment mu (Debye): 2.8825
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1246.7175
Zero-point vibrational energy (Hartree): 0.125361
Internal energy at 0 K (Hartree): -434.094624
Internal energy at 298.15 K (Hartree): -434.086416
Enthalpy at 298.15 K (Hartree): -434.085472
Free energy at 298.15 K (Hartree): -434.127437
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1595.561486719
Atomization energy at 298.15 K (kcal/mol): -1604.630874296
Atomization enthalpy at 298.15 K (kcal/mol): -1613.520794299
Atomization free energy at 298.15 K (kcal/mol): -1486.02916326