Molecule SMILES: C(CC#N)CC(=O)N
Rotational constants A, B, C (GHz): 7.10076, 0.75028, 0.69442
Dipole moment mu (Debye): 6.8656
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1518.169
Zero-point vibrational energy (Hartree): 0.12952
Internal energy at 0 K (Hartree): -379.978385
Internal energy at 298.15 K (Hartree): -379.969039
Enthalpy at 298.15 K (Hartree): -379.968095
Free energy at 298.15 K (Hartree): -380.014276
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1575.07269036
Atomization energy at 298.15 K (kcal/mol): -1583.427972695
Atomization enthalpy at 298.15 K (kcal/mol): -1592.318520207
Atomization free energy at 298.15 K (kcal/mol): -1470.221584041