Molecule SMILES: N=COC1=NC=CC=N1
Rotational constants A, B, C (GHz): 5.48855, 1.04345, 0.87677
Dipole moment mu (Debye): 4.5963
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1239.5345
Zero-point vibrational energy (Hartree): 0.103159
Internal energy at 0 K (Hartree): -432.921176
Internal energy at 298.15 K (Hartree): -432.913869
Enthalpy at 298.15 K (Hartree): -432.912925
Free energy at 298.15 K (Hartree): -432.95401
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1487.063925601
Atomization energy at 298.15 K (kcal/mol): -1494.921593299
Atomization enthalpy at 298.15 K (kcal/mol): -1502.625521292
Atomization free energy at 298.15 K (kcal/mol): -1390.915741603