Molecule SMILES: CN1C=C(O)N=CC1=N
Rotational constants A, B, C (GHz): 3.27094, 1.39635, 0.98454
Dipole moment mu (Debye): 1.1204
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1303
Electronic spatial extent r2 (Bohr^2): 1142.6648
Zero-point vibrational energy (Hartree): 0.12569
Internal energy at 0 K (Hartree): -434.098448
Internal energy at 298.15 K (Hartree): -434.090405
Enthalpy at 298.15 K (Hartree): -434.089461
Free energy at 298.15 K (Hartree): -434.130928
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1597.961081135
Atomization energy at 298.15 K (kcal/mol): -1607.134007697
Atomization enthalpy at 298.15 K (kcal/mol): -1616.0239277
Atomization free energy at 298.15 K (kcal/mol): -1488.219797179