Molecule SMILES: CC(CO)N(C)C(C)=O
Rotational constants A, B, C (GHz): 2.50624, 1.04928, 0.97517
Dipole moment mu (Debye): 2.9707
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1377.4221
Zero-point vibrational energy (Hartree): 0.191621
Internal energy at 0 K (Hartree): -441.51287
Internal energy at 298.15 K (Hartree): -441.501594
Enthalpy at 298.15 K (Hartree): -441.50065
Free energy at 298.15 K (Hartree): -441.550008
Heat capacity at 298.15 K (cal/mol K): 39.752
Atomization energy at 0 K (kcal/mol): -2017.8618660301
Atomization energy at 298.15 K (kcal/mol): -2030.337999968
Atomization enthalpy at 298.15 K (kcal/mol): -2042.785896001
Atomization free energy at 298.15 K (kcal/mol): -1871.290823846