Molecule SMILES: N=COC1=CN=CC=N1
Rotational constants A, B, C (GHz): 5.52754, 1.01579, 0.8581
Dipole moment mu (Debye): 2.8961
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1256.6885
Zero-point vibrational energy (Hartree): 0.102909
Internal energy at 0 K (Hartree): -432.91215
Internal energy at 298.15 K (Hartree): -432.904806
Enthalpy at 298.15 K (Hartree): -432.903862
Free energy at 298.15 K (Hartree): -432.945093
Heat capacity at 298.15 K (cal/mol K): 26.238
Atomization energy at 0 K (kcal/mol): -1481.400029367
Atomization energy at 298.15 K (kcal/mol): -1489.2344792321
Atomization enthalpy at 298.15 K (kcal/mol): -1496.938407225
Atomization free energy at 298.15 K (kcal/mol): -1385.32024385