Molecule SMILES: CC(C)(C=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.60865, 1.12288, 1.01211
Dipole moment mu (Debye): 2.2527
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1272.7913
Zero-point vibrational energy (Hartree): 0.167478
Internal energy at 0 K (Hartree): -440.316306
Internal energy at 298.15 K (Hartree): -440.305764
Enthalpy at 298.15 K (Hartree): -440.30482
Free energy at 298.15 K (Hartree): -440.352379
Heat capacity at 298.15 K (cal/mol K): 37.457
Atomization energy at 0 K (kcal/mol): -1894.858806868
Atomization energy at 298.15 K (kcal/mol): -1906.018426924
Atomization enthalpy at 298.15 K (kcal/mol): -1917.280330947
Atomization free energy at 298.15 K (kcal/mol): -1760.990429371