Molecule SMILES: CC(O)C(=O)N(C)C
Rotational constants A, B, C (GHz): 3.17133, 1.52196, 1.1769
Dipole moment mu (Debye): 4.2641
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1077.78
Zero-point vibrational energy (Hartree): 0.163598
Internal energy at 0 K (Hartree): -402.229484
Internal energy at 298.15 K (Hartree): -402.219766
Enthalpy at 298.15 K (Hartree): -402.218822
Free energy at 298.15 K (Hartree): -402.26388
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1744.2252714181
Atomization energy at 298.15 K (kcal/mol): -1755.012778637
Atomization enthalpy at 298.15 K (kcal/mol): -1765.682314164
Atomization free energy at 298.15 K (kcal/mol): -1618.431679733