Molecule SMILES: CC(CO)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.89838, 0.94723, 0.82502
Dipole moment mu (Debye): 2.0894
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1498.1222
Zero-point vibrational energy (Hartree): 0.191565
Internal energy at 0 K (Hartree): -441.50939
Internal energy at 298.15 K (Hartree): -441.497851
Enthalpy at 298.15 K (Hartree): -441.496907
Free energy at 298.15 K (Hartree): -441.546694
Heat capacity at 298.15 K (cal/mol K): 39.809
Atomization energy at 0 K (kcal/mol): -2015.6781347101
Atomization energy at 298.15 K (kcal/mol): -2027.989233781
Atomization enthalpy at 298.15 K (kcal/mol): -2040.4371298141
Atomization free energy at 298.15 K (kcal/mol): -1869.21125902