Molecule SMILES: c1cnc(cc1O)C#N
Rotational constants A, B, C (GHz): 3.54768, 1.228, 0.91223
Dipole moment mu (Debye): 5.2174
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1162.085
Zero-point vibrational energy (Hartree): 0.091621
Internal energy at 0 K (Hartree): -415.682246
Internal energy at 298.15 K (Hartree): -415.675214
Enthalpy at 298.15 K (Hartree): -415.67427
Free energy at 298.15 K (Hartree): -415.713845
Heat capacity at 298.15 K (cal/mol K): 26.6
Atomization energy at 0 K (kcal/mol): -1486.0799914891
Atomization energy at 298.15 K (kcal/mol): -1493.222298927
Atomization enthalpy at 298.15 K (kcal/mol): -1500.333230915
Atomization free energy at 298.15 K (kcal/mol): -1396.150421681