Molecule SMILES: CC1=NC=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 3.25499, 1.42294, 0.99707
Dipole moment mu (Debye): 0.8421
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1147.2843
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -434.116542
Internal energy at 298.15 K (Hartree): -434.108323
Enthalpy at 298.15 K (Hartree): -434.107379
Free energy at 298.15 K (Hartree): -434.149113
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1609.315228981
Atomization energy at 298.15 K (kcal/mol): -1618.377713959
Atomization enthalpy at 298.15 K (kcal/mol): -1627.267633962
Atomization free energy at 298.15 K (kcal/mol): -1499.631048344