Molecule SMILES: c1cnc(oc1=O)C#N
Rotational constants A, B, C (GHz): 3.54586, 1.33631, 0.97055
Dipole moment mu (Debye): 4.0773
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.1141
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1079.2286
Zero-point vibrational energy (Hartree): 0.066733
Internal energy at 0 K (Hartree): -451.603226
Internal energy at 298.15 K (Hartree): -451.59633
Enthalpy at 298.15 K (Hartree): -451.595386
Free energy at 298.15 K (Hartree): -451.634994
Heat capacity at 298.15 K (cal/mol K): 24.813
Atomization energy at 0 K (kcal/mol): -1300.1609974601
Atomization energy at 298.15 K (kcal/mol): -1305.6109131251
Atomization enthalpy at 298.15 K (kcal/mol): -1311.5358531031
Atomization free energy at 298.15 K (kcal/mol): -1223.4524147731