Molecule SMILES: CC(O)C(C=O)N(C)C
Rotational constants A, B, C (GHz): 2.08634, 1.17992, 1.06775
Dipole moment mu (Debye): 2.8813
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1318.1202
Zero-point vibrational energy (Hartree): 0.190183
Internal energy at 0 K (Hartree): -441.467149
Internal energy at 298.15 K (Hartree): -441.455906
Enthalpy at 298.15 K (Hartree): -441.454962
Free energy at 298.15 K (Hartree): -441.503667
Heat capacity at 298.15 K (cal/mol K): 40.003
Atomization energy at 0 K (kcal/mol): -1989.1715270411
Atomization energy at 298.15 K (kcal/mol): -2001.668368776
Atomization enthalpy at 298.15 K (kcal/mol): -2014.116264809
Atomization free energy at 298.15 K (kcal/mol): -1842.211429277