Molecule SMILES: CC(=O)NCC1COC1
Rotational constants A, B, C (GHz): 4.28466, 0.76664, 0.72087
Dipole moment mu (Debye): 2.8224
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1611.44
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -440.296259
Internal energy at 298.15 K (Hartree): -440.28612
Enthalpy at 298.15 K (Hartree): -440.285176
Free energy at 298.15 K (Hartree): -440.334287
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1882.2791339451
Atomization energy at 298.15 K (kcal/mol): -1893.691640128
Atomization enthalpy at 298.15 K (kcal/mol): -1904.953544151
Atomization free energy at 298.15 K (kcal/mol): -1749.6375365431