Molecule SMILES: CC1NC1C(C=O)C#N
Rotational constants A, B, C (GHz): 2.22044, 1.32867, 0.95923
Dipole moment mu (Debye): 3.613
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1241.3793
Zero-point vibrational energy (Hartree): 0.134048
Internal energy at 0 K (Hartree): -417.997344
Internal energy at 298.15 K (Hartree): -417.987892
Enthalpy at 298.15 K (Hartree): -417.986948
Free energy at 298.15 K (Hartree): -418.032782
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1683.121582543
Atomization energy at 298.15 K (kcal/mol): -1692.299529177
Atomization enthalpy at 298.15 K (kcal/mol): -1701.782445185
Atomization free energy at 298.15 K (kcal/mol): -1568.859096242