Molecule SMILES: CN(CC#N)C(=O)N
Rotational constants A, B, C (GHz): 3.90043, 1.33723, 1.10034
Dipole moment mu (Debye): 5.4561
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1049.6964
Zero-point vibrational energy (Hartree): 0.118729
Internal energy at 0 K (Hartree): -396.025279
Internal energy at 298.15 K (Hartree): -396.016497
Enthalpy at 298.15 K (Hartree): -396.015553
Free energy at 298.15 K (Hartree): -396.059285
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1455.894926062
Atomization energy at 298.15 K (kcal/mol): -1463.71494322
Atomization enthalpy at 298.15 K (kcal/mol): -1472.012494727
Atomization free energy at 298.15 K (kcal/mol): -1356.238339245