Molecule SMILES: CC(N(C)C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.53189, 1.10679, 0.94382
Dipole moment mu (Debye): 1.3603
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1322.0927
Zero-point vibrational energy (Hartree): 0.167431
Internal energy at 0 K (Hartree): -440.331515
Internal energy at 298.15 K (Hartree): -440.320693
Enthalpy at 298.15 K (Hartree): -440.319749
Free energy at 298.15 K (Hartree): -440.368289
Heat capacity at 298.15 K (cal/mol K): 37.348
Atomization energy at 0 K (kcal/mol): -1904.4025912491
Atomization energy at 298.15 K (kcal/mol): -1915.386508785
Atomization enthalpy at 298.15 K (kcal/mol): -1926.648412808
Atomization free energy at 298.15 K (kcal/mol): -1770.974097561