Molecule SMILES: CNC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.08774, 1.13751, 0.89636
Dipole moment mu (Debye): 3.4962
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1254.2066
Zero-point vibrational energy (Hartree): 0.125646
Internal energy at 0 K (Hartree): -434.104631
Internal energy at 298.15 K (Hartree): -434.096242
Enthalpy at 298.15 K (Hartree): -434.095298
Free energy at 298.15 K (Hartree): -434.138364
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1601.840969282
Atomization energy at 298.15 K (kcal/mol): -1610.7967777301
Atomization enthalpy at 298.15 K (kcal/mol): -1619.686697733
Atomization free energy at 298.15 K (kcal/mol): -1492.8859541031