Molecule SMILES: CC(C)C(=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.57919, 1.11787, 0.88527
Dipole moment mu (Debye): 2.0081
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1376.2244
Zero-point vibrational energy (Hartree): 0.168655
Internal energy at 0 K (Hartree): -440.348607
Internal energy at 298.15 K (Hartree): -440.338024
Enthalpy at 298.15 K (Hartree): -440.33708
Free energy at 298.15 K (Hartree): -440.384783
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -1915.1279750771
Atomization energy at 298.15 K (kcal/mol): -1926.2618672641
Atomization enthalpy at 298.15 K (kcal/mol): -1937.5237712871
Atomization free energy at 298.15 K (kcal/mol): -1781.3242310071