Molecule SMILES: CC(CC=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.03929, 1.06967, 0.8398
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1438.3934
Zero-point vibrational energy (Hartree): 0.167839
Internal energy at 0 K (Hartree): -440.318105
Internal energy at 298.15 K (Hartree): -440.307406
Enthalpy at 298.15 K (Hartree): -440.306462
Free energy at 298.15 K (Hartree): -440.355736
Heat capacity at 298.15 K (cal/mol K): 36.504
Atomization energy at 0 K (kcal/mol): -1895.987695559
Atomization energy at 298.15 K (kcal/mol): -1907.0487967021
Atomization enthalpy at 298.15 K (kcal/mol): -1918.3107007251
Atomization free energy at 298.15 K (kcal/mol): -1763.096977084