Molecule SMILES: CC(C=O)N(C)CC=O
Rotational constants A, B, C (GHz): 3.82752, 0.74727, 0.72002
Dipole moment mu (Debye): 0.612
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1600.0318
Zero-point vibrational energy (Hartree): 0.166139
Internal energy at 0 K (Hartree): -440.282252
Internal energy at 298.15 K (Hartree): -440.271496
Enthalpy at 298.15 K (Hartree): -440.270551
Free energy at 298.15 K (Hartree): -440.319043
Heat capacity at 298.15 K (cal/mol K): 37.001
Atomization energy at 0 K (kcal/mol): -1873.4896153821
Atomization energy at 298.15 K (kcal/mol): -1884.514948512
Atomization enthalpy at 298.15 K (kcal/mol): -1895.776225026
Atomization free energy at 298.15 K (kcal/mol): -1740.0717893471