Molecule SMILES: CC(O)C(=O)CN(C)C
Rotational constants A, B, C (GHz): 2.52872, 0.99519, 0.8939
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1449.6117
Zero-point vibrational energy (Hartree): 0.190911
Internal energy at 0 K (Hartree): -441.487371
Internal energy at 298.15 K (Hartree): -441.476476
Enthalpy at 298.15 K (Hartree): -441.475531
Free energy at 298.15 K (Hartree): -441.523762
Heat capacity at 298.15 K (cal/mol K): 39.215
Atomization energy at 0 K (kcal/mol): -2001.8610140391
Atomization energy at 298.15 K (kcal/mol): -2014.576228906
Atomization enthalpy at 298.15 K (kcal/mol): -2027.02349743
Atomization free energy at 298.15 K (kcal/mol): -1854.821222632