Molecule SMILES: CCNC(=O)COCC
Rotational constants A, B, C (GHz): 2.59163, 0.76248, 0.61808
Dipole moment mu (Debye): 3.5214
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1885.4935
Zero-point vibrational energy (Hartree): 0.191992
Internal energy at 0 K (Hartree): -441.519765
Internal energy at 298.15 K (Hartree): -441.50848
Enthalpy at 298.15 K (Hartree): -441.507535
Free energy at 298.15 K (Hartree): -441.558504
Heat capacity at 298.15 K (cal/mol K): 38.453
Atomization energy at 0 K (kcal/mol): -2022.1885405851
Atomization energy at 298.15 K (kcal/mol): -2034.659026942
Atomization enthalpy at 298.15 K (kcal/mol): -2047.1062954661
Atomization free energy at 298.15 K (kcal/mol): -1876.62214031