Molecule SMILES: CNC1C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.68693, 1.12824, 1.00083
Dipole moment mu (Debye): 6.4844
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1261.4888
Zero-point vibrational energy (Hartree): 0.146942
Internal energy at 0 K (Hartree): -435.234405
Internal energy at 298.15 K (Hartree): -435.224693
Enthalpy at 298.15 K (Hartree): -435.223749
Free energy at 298.15 K (Hartree): -435.268799
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1682.932702334
Atomization energy at 298.15 K (kcal/mol): -1692.835421863
Atomization enthalpy at 298.15 K (kcal/mol): -1702.911333876
Atomization free energy at 298.15 K (kcal/mol): -1561.021508832