Molecule SMILES: CNC1=COC=NC1=N
Rotational constants A, B, C (GHz): 2.76008, 1.5273, 0.99034
Dipole moment mu (Debye): 2.5144
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1145.1873
Zero-point vibrational energy (Hartree): 0.126177
Internal energy at 0 K (Hartree): -434.092449
Internal energy at 298.15 K (Hartree): -434.084315
Enthalpy at 298.15 K (Hartree): -434.083371
Free energy at 298.15 K (Hartree): -434.12541
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1594.196654644
Atomization energy at 298.15 K (kcal/mol): -1603.312477887
Atomization enthalpy at 298.15 K (kcal/mol): -1612.20239789
Atomization free energy at 298.15 K (kcal/mol): -1484.757202517