Molecule SMILES: C1OC1C1=CNN=N1
Rotational constants A, B, C (GHz): 6.49406, 1.42415, 1.26167
Dipole moment mu (Debye): 3.2596
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 909.31
Zero-point vibrational energy (Hartree): 0.097365
Internal energy at 0 K (Hartree): -394.751119
Internal energy at 298.15 K (Hartree): -394.74474
Enthalpy at 298.15 K (Hartree): -394.743795
Free energy at 298.15 K (Hartree): -394.782329
Heat capacity at 298.15 K (cal/mol K): 23.032
Atomization energy at 0 K (kcal/mol): -1284.1996785361
Atomization energy at 298.15 K (kcal/mol): -1291.750494333
Atomization enthalpy at 298.15 K (kcal/mol): -1298.861426321
Atomization free energy at 298.15 K (kcal/mol): -1196.1595383271