Molecule SMILES: CCNC(=O)CC=O
Rotational constants A, B, C (GHz): 5.89029, 0.8657, 0.81641
Dipole moment mu (Debye): 3.8913
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1405.6316
Zero-point vibrational energy (Hartree): 0.140027
Internal energy at 0 K (Hartree): -401.045556
Internal energy at 298.15 K (Hartree): -401.036162
Enthalpy at 298.15 K (Hartree): -401.035218
Free energy at 298.15 K (Hartree): -401.081784
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1629.15141598
Atomization energy at 298.15 K (kcal/mol): -1638.365130627
Atomization enthalpy at 298.15 K (kcal/mol): -1647.848674144
Atomization free energy at 298.15 K (kcal/mol): -1517.878382555