Molecule SMILES: OC1C=CC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.18312, 1.21184, 1.05889
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1092.9405
Zero-point vibrational energy (Hartree): 0.114046
Internal energy at 0 K (Hartree): -416.79231
Internal energy at 298.15 K (Hartree): -416.784856
Enthalpy at 298.15 K (Hartree): -416.783911
Free energy at 298.15 K (Hartree): -416.824218
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1554.803522151
Atomization energy at 298.15 K (kcal/mol): -1563.458126279
Atomization enthalpy at 298.15 K (kcal/mol): -1571.754422768
Atomization free energy at 298.15 K (kcal/mol): -1451.6968908521