Molecule SMILES: CCC(O)CN(C)C=O
Rotational constants A, B, C (GHz): 3.57581, 0.73713, 0.66999
Dipole moment mu (Debye): 4.7393
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1744.6973
Zero-point vibrational energy (Hartree): 0.19209
Internal energy at 0 K (Hartree): -441.511631
Internal energy at 298.15 K (Hartree): -441.500629
Enthalpy at 298.15 K (Hartree): -441.499685
Free energy at 298.15 K (Hartree): -441.548494
Heat capacity at 298.15 K (cal/mol K): 38.816
Atomization energy at 0 K (kcal/mol): -2017.0843823791
Atomization energy at 298.15 K (kcal/mol): -2029.732453783
Atomization enthalpy at 298.15 K (kcal/mol): -2042.180349816
Atomization free energy at 298.15 K (kcal/mol): -1870.34077522