Molecule SMILES: CC(C=O)N(C)C(C)=O
Rotational constants A, B, C (GHz): 2.81744, 1.00261, 0.93602
Dipole moment mu (Debye): 3.5102
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1366.1705
Zero-point vibrational energy (Hartree): 0.167087
Internal energy at 0 K (Hartree): -440.327037
Internal energy at 298.15 K (Hartree): -440.31613
Enthalpy at 298.15 K (Hartree): -440.315186
Free energy at 298.15 K (Hartree): -440.363865
Heat capacity at 298.15 K (cal/mol K): 37.412
Atomization energy at 0 K (kcal/mol): -1901.5926059471
Atomization energy at 298.15 K (kcal/mol): -1912.523185218
Atomization enthalpy at 298.15 K (kcal/mol): -1923.785089241
Atomization free energy at 298.15 K (kcal/mol): -1768.197997745