Molecule SMILES: c1cnc(=O)oc1C#N
Rotational constants A, B, C (GHz): 3.64729, 1.30555, 0.96141
Dipole moment mu (Debye): 4.4786
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.1234
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1085.244
Zero-point vibrational energy (Hartree): 0.066431
Internal energy at 0 K (Hartree): -451.597632
Internal energy at 298.15 K (Hartree): -451.590637
Enthalpy at 298.15 K (Hartree): -451.589693
Free energy at 298.15 K (Hartree): -451.629769
Heat capacity at 298.15 K (cal/mol K): 24.913
Atomization energy at 0 K (kcal/mol): -1296.6507121141
Atomization energy at 298.15 K (kcal/mol): -1302.0385043881
Atomization enthalpy at 298.15 K (kcal/mol): -1307.963444366
Atomization free energy at 298.15 K (kcal/mol): -1220.1736802481