Molecule SMILES: CCN(CC=O)C=O
Rotational constants A, B, C (GHz): 2.20397, 1.58393, 1.01595
Dipole moment mu (Debye): 3.6283
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1150.8678
Zero-point vibrational energy (Hartree): 0.139844
Internal energy at 0 K (Hartree): -401.03136
Internal energy at 298.15 K (Hartree): -401.022223
Enthalpy at 298.15 K (Hartree): -401.021279
Free energy at 298.15 K (Hartree): -401.066417
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1620.243298216
Atomization energy at 298.15 K (kcal/mol): -1629.618282676
Atomization enthalpy at 298.15 K (kcal/mol): -1639.101826193
Atomization free energy at 298.15 K (kcal/mol): -1508.235451752