Molecule SMILES: CCNC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 1.91576, 1.14646, 0.82634
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1464.6118
Zero-point vibrational energy (Hartree): 0.167058
Internal energy at 0 K (Hartree): -440.306505
Internal energy at 298.15 K (Hartree): -440.295791
Enthalpy at 298.15 K (Hartree): -440.294847
Free energy at 298.15 K (Hartree): -440.34349
Heat capacity at 298.15 K (cal/mol K): 36.993
Atomization energy at 0 K (kcal/mol): -1888.7085911591
Atomization energy at 298.15 K (kcal/mol): -1899.760279667
Atomization enthalpy at 298.15 K (kcal/mol): -1911.02218369
Atomization free energy at 298.15 K (kcal/mol): -1755.41250187