Molecule SMILES: NC1=CC(O)=NOC1=N
Rotational constants A, B, C (GHz): 3.21736, 1.43083, 0.99046
Dipole moment mu (Debye): 2.793
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1099.2805
Zero-point vibrational energy (Hartree): 0.101433
Internal energy at 0 K (Hartree): -470.005272
Internal energy at 298.15 K (Hartree): -469.997316
Enthalpy at 298.15 K (Hartree): -469.996371
Free energy at 298.15 K (Hartree): -470.037743
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1403.159069702
Atomization energy at 298.15 K (kcal/mol): -1410.60885655
Atomization enthalpy at 298.15 K (kcal/mol): -1418.312157034
Atomization free energy at 298.15 K (kcal/mol): -1306.527076265