Molecule SMILES: CC1=NNC(OC=N)=C1
Rotational constants A, B, C (GHz): 5.27889, 0.87161, 0.76008
Dipole moment mu (Debye): 2.2338
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1451.2597
Zero-point vibrational energy (Hartree): 0.124735
Internal energy at 0 K (Hartree): -434.085282
Internal energy at 298.15 K (Hartree): -434.076655
Enthalpy at 298.15 K (Hartree): -434.075711
Free energy at 298.15 K (Hartree): -434.11942
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1589.699297641
Atomization energy at 298.15 K (kcal/mol): -1598.505758947
Atomization enthalpy at 298.15 K (kcal/mol): -1607.39567895
Atomization free energy at 298.15 K (kcal/mol): -1480.998423607