Molecule SMILES: CC(=O)NC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.05736, 0.98648, 0.90243
Dipole moment mu (Debye): 2.8953
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1378.4799
Zero-point vibrational energy (Hartree): 0.166437
Internal energy at 0 K (Hartree): -440.334997
Internal energy at 298.15 K (Hartree): -440.32391
Enthalpy at 298.15 K (Hartree): -440.322966
Free energy at 298.15 K (Hartree): -440.371964
Heat capacity at 298.15 K (cal/mol K): 38.685
Atomization energy at 0 K (kcal/mol): -1906.587577587
Atomization energy at 298.15 K (kcal/mol): -1917.4052052381
Atomization enthalpy at 298.15 K (kcal/mol): -1928.667109261
Atomization free energy at 298.15 K (kcal/mol): -1773.280193136