Molecule SMILES: OC1(C=CC2NC12)C#N
Rotational constants A, B, C (GHz): 3.00668, 1.43983, 1.35094
Dipole moment mu (Debye): 5.1293
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 984.6369
Zero-point vibrational energy (Hartree): 0.113629
Internal energy at 0 K (Hartree): -416.787672
Internal energy at 298.15 K (Hartree): -416.780274
Enthalpy at 298.15 K (Hartree): -416.77933
Free energy at 298.15 K (Hartree): -416.819396
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1551.893135409
Atomization energy at 298.15 K (kcal/mol): -1560.5828800411
Atomization enthalpy at 298.15 K (kcal/mol): -1568.879804039
Atomization free energy at 298.15 K (kcal/mol): -1448.6710424541