Molecule SMILES: C(CC(=O)N)C#N
Rotational constants A, B, C (GHz): 8.73264, 1.2013, 1.06984
Dipole moment mu (Debye): 4.8662
Isotropic polarizability alpha (Bohr^3): 54.79
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1001.9371
Zero-point vibrational energy (Hartree): 0.10097
Internal energy at 0 K (Hartree): -340.691219
Internal energy at 298.15 K (Hartree): -340.683171
Enthalpy at 298.15 K (Hartree): -340.682227
Free energy at 298.15 K (Hartree): -340.725385
Heat capacity at 298.15 K (cal/mol K): 26.468
Atomization energy at 0 K (kcal/mol): -1299.064111728
Atomization energy at 298.15 K (kcal/mol): -1305.567615004
Atomization enthalpy at 298.15 K (kcal/mol): -1312.67980201
Atomization free energy at 298.15 K (kcal/mol): -1215.628632561