Molecule SMILES: CC(=O)NCCOC
Rotational constants A, B, C (GHz): 4.6916, 0.89321, 0.79371
Dipole moment mu (Debye): 3.5852
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1463.3249
Zero-point vibrational energy (Hartree): 0.16355
Internal energy at 0 K (Hartree): -402.22685
Internal energy at 298.15 K (Hartree): -402.216844
Enthalpy at 298.15 K (Hartree): -402.2159
Free energy at 298.15 K (Hartree): -402.263611
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1742.572412712
Atomization energy at 298.15 K (kcal/mol): -1753.179197339
Atomization enthalpy at 298.15 K (kcal/mol): -1763.848732866
Atomization free energy at 298.15 K (kcal/mol): -1618.262879812