Molecule SMILES: c1coc(nc1=O)C#N
Rotational constants A, B, C (GHz): 3.67543, 1.29896, 0.95976
Dipole moment mu (Debye): 5.1599
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1088.7965
Zero-point vibrational energy (Hartree): 0.066785
Internal energy at 0 K (Hartree): -451.587842
Internal energy at 298.15 K (Hartree): -451.580922
Enthalpy at 298.15 K (Hartree): -451.579978
Free energy at 298.15 K (Hartree): -451.619753
Heat capacity at 298.15 K (cal/mol K): 24.773
Atomization energy at 0 K (kcal/mol): -1290.5073990041
Atomization energy at 298.15 K (kcal/mol): -1295.942254453
Atomization enthalpy at 298.15 K (kcal/mol): -1301.867194431
Atomization free energy at 298.15 K (kcal/mol): -1213.888550104