Molecule SMILES: CC(C)CN(C)C=O
Rotational constants A, B, C (GHz): 3.83473, 1.0782, 0.99732
Dipole moment mu (Debye): 3.8558
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1275.4958
Zero-point vibrational energy (Hartree): 0.186974
Internal energy at 0 K (Hartree): -366.298745
Internal energy at 298.15 K (Hartree): -366.288732
Enthalpy at 298.15 K (Hartree): -366.287788
Free energy at 298.15 K (Hartree): -366.334048
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1924.020405116
Atomization energy at 298.15 K (kcal/mol): -1936.400530177
Atomization enthalpy at 298.15 K (kcal/mol): -1948.256057714
Atomization free energy at 298.15 K (kcal/mol): -1785.681025994