Molecule SMILES: CCN(C)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.23494, 0.96021, 0.80271
Dipole moment mu (Debye): 6.4259
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1454.8531
Zero-point vibrational energy (Hartree): 0.157565
Internal energy at 0 K (Hartree): -456.397866
Internal energy at 298.15 K (Hartree): -456.387347
Enthalpy at 298.15 K (Hartree): -456.386403
Free energy at 298.15 K (Hartree): -456.434799
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -1797.4342695641
Atomization energy at 298.15 K (kcal/mol): -1807.719142074
Atomization enthalpy at 298.15 K (kcal/mol): -1818.388050092
Atomization free energy at 298.15 K (kcal/mol): -1670.482923774