Molecule SMILES: CC(=O)CNC1COC1
Rotational constants A, B, C (GHz): 3.82952, 0.85264, 0.76874
Dipole moment mu (Debye): 3.8455
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1523.8213
Zero-point vibrational energy (Hartree): 0.169137
Internal energy at 0 K (Hartree): -440.267
Internal energy at 298.15 K (Hartree): -440.25711
Enthalpy at 298.15 K (Hartree): -440.256166
Free energy at 298.15 K (Hartree): -440.303717
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1863.918848114
Atomization energy at 298.15 K (kcal/mol): -1875.487604038
Atomization enthalpy at 298.15 K (kcal/mol): -1886.749508061
Atomization free energy at 298.15 K (kcal/mol): -1730.4545864131