Molecule SMILES: CC1=COC=NC1=N
Rotational constants A, B, C (GHz): 3.35155, 2.33199, 1.38681
Dipole moment mu (Debye): 2.8634
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 841.3165
Zero-point vibrational energy (Hartree): 0.109115
Internal energy at 0 K (Hartree): -378.756978
Internal energy at 298.15 K (Hartree): -378.750217
Enthalpy at 298.15 K (Hartree): -378.749273
Free energy at 298.15 K (Hartree): -378.787916
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1436.4804251111
Atomization energy at 298.15 K (kcal/mol): -1444.680712723
Atomization enthalpy at 298.15 K (kcal/mol): -1452.385268225
Atomization free energy at 298.15 K (kcal/mol): -1341.892228487