Molecule SMILES: C(CC#N)CNC(=O)N
Rotational constants A, B, C (GHz): 5.67447, 0.52406, 0.51236
Dipole moment mu (Debye): 4.5617
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 2068.7267
Zero-point vibrational energy (Hartree): 0.147707
Internal energy at 0 K (Hartree): -435.325989
Internal energy at 298.15 K (Hartree): -435.315837
Enthalpy at 298.15 K (Hartree): -435.314893
Free energy at 298.15 K (Hartree): -435.36309
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1740.40248659
Atomization energy at 298.15 K (kcal/mol): -1750.029102159
Atomization enthalpy at 298.15 K (kcal/mol): -1760.105014172
Atomization free energy at 298.15 K (kcal/mol): -1620.189959951