Molecule SMILES: CC(O)CC(=O)N(C)C
Rotational constants A, B, C (GHz): 3.27694, 0.88807, 0.73342
Dipole moment mu (Debye): 4.6368
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1609.3432
Zero-point vibrational energy (Hartree): 0.192042
Internal energy at 0 K (Hartree): -441.522253
Internal energy at 298.15 K (Hartree): -441.511237
Enthalpy at 298.15 K (Hartree): -441.510293
Free energy at 298.15 K (Hartree): -441.559051
Heat capacity at 298.15 K (cal/mol K): 38.932
Atomization energy at 0 K (kcal/mol): -2023.7497829771
Atomization energy at 298.15 K (kcal/mol): -2036.3890692551
Atomization enthalpy at 298.15 K (kcal/mol): -2048.836965288
Atomization free energy at 298.15 K (kcal/mol): -1876.965387733