Molecule SMILES: CN1C(=N)CC=CC1=O
Rotational constants A, B, C (GHz): 2.23437, 1.96961, 1.06044
Dipole moment mu (Debye): 3.9191
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1089.5505
Zero-point vibrational energy (Hartree): 0.137762
Internal energy at 0 K (Hartree): -418.068722
Internal energy at 298.15 K (Hartree): -418.060528
Enthalpy at 298.15 K (Hartree): -418.059584
Free energy at 298.15 K (Hartree): -418.102167
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1727.911919945
Atomization energy at 298.15 K (kcal/mol): -1737.879272901
Atomization enthalpy at 298.15 K (kcal/mol): -1747.362188909
Atomization free energy at 298.15 K (kcal/mol): -1612.398808207