Molecule SMILES: CN=C1OC=C(N)C=N1
Rotational constants A, B, C (GHz): 4.9016, 1.07593, 0.88842
Dipole moment mu (Debye): 5.3411
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1446
Electronic spatial extent r2 (Bohr^2): 1272.3723
Zero-point vibrational energy (Hartree): 0.124286
Internal energy at 0 K (Hartree): -434.076346
Internal energy at 298.15 K (Hartree): -434.067772
Enthalpy at 298.15 K (Hartree): -434.066827
Free energy at 298.15 K (Hartree): -434.109944
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1584.091877217
Atomization energy at 298.15 K (kcal/mol): -1592.9315965
Atomization enthalpy at 298.15 K (kcal/mol): -1601.820888994
Atomization free energy at 298.15 K (kcal/mol): -1475.052148323