Molecule SMILES: CNC1=CC(OC1)=NC
Rotational constants A, B, C (GHz): 4.70227, 0.89101, 0.76029
Dipole moment mu (Debye): 5.1098
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1514.6563
Zero-point vibrational energy (Hartree): 0.159067
Internal energy at 0 K (Hartree): -419.2281
Internal energy at 298.15 K (Hartree): -419.218452
Enthalpy at 298.15 K (Hartree): -419.217508
Free energy at 298.15 K (Hartree): -419.263307
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1827.580429433
Atomization energy at 298.15 K (kcal/mol): -1838.4124897911
Atomization enthalpy at 298.15 K (kcal/mol): -1849.081397809
Atomization free energy at 298.15 K (kcal/mol): -1699.802026781