Molecule SMILES: C(CNCC=O)C#N
Rotational constants A, B, C (GHz): 14.72932, 0.5883, 0.5754
Dipole moment mu (Debye): 1.8046
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1779.1673
Zero-point vibrational energy (Hartree): 0.128944
Internal energy at 0 K (Hartree): -379.928944
Internal energy at 298.15 K (Hartree): -379.91982
Enthalpy at 298.15 K (Hartree): -379.918876
Free energy at 298.15 K (Hartree): -379.964292
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1544.048017891
Atomization energy at 298.15 K (kcal/mol): -1552.5426072241
Atomization enthalpy at 298.15 K (kcal/mol): -1561.433154736
Atomization free energy at 298.15 K (kcal/mol): -1438.856174185