Molecule SMILES: OC1C2NC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.62811, 1.73482, 1.28275
Dipole moment mu (Debye): 4.7662
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 968.8102
Zero-point vibrational energy (Hartree): 0.114279
Internal energy at 0 K (Hartree): -416.767642
Internal energy at 298.15 K (Hartree): -416.760588
Enthalpy at 298.15 K (Hartree): -416.759644
Free energy at 298.15 K (Hartree): -416.798976
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1539.3241301391
Atomization energy at 298.15 K (kcal/mol): -1548.229737867
Atomization enthalpy at 298.15 K (kcal/mol): -1556.526661865
Atomization free energy at 298.15 K (kcal/mol): -1435.857308674