Molecule SMILES: CNc1cc(oc1)C#N
Rotational constants A, B, C (GHz): 6.72914, 0.85627, 0.76461
Dipole moment mu (Debye): 6.0159
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1415.9218
Zero-point vibrational energy (Hartree): 0.113616
Internal energy at 0 K (Hartree): -416.837956
Internal energy at 298.15 K (Hartree): -416.82975
Enthalpy at 298.15 K (Hartree): -416.828806
Free energy at 298.15 K (Hartree): -416.87099
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1583.4467979651
Atomization energy at 298.15 K (kcal/mol): -1591.629515325
Atomization enthalpy at 298.15 K (kcal/mol): -1599.926439323
Atomization free energy at 298.15 K (kcal/mol): -1481.0467418