Molecule SMILES: CN(CC#N)CC(=O)N
Rotational constants A, B, C (GHz): 4.09739, 0.76488, 0.74547
Dipole moment mu (Debye): 0.4194
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1526.474
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -435.295491
Internal energy at 298.15 K (Hartree): -435.285502
Enthalpy at 298.15 K (Hartree): -435.284558
Free energy at 298.15 K (Hartree): -435.331171
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1721.2647171081
Atomization energy at 298.15 K (kcal/mol): -1730.993616644
Atomization enthalpy at 298.15 K (kcal/mol): -1741.069528657
Atomization free energy at 298.15 K (kcal/mol): -1600.16050018