Molecule SMILES: CCOCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.6369, 0.93179, 0.7829
Dipole moment mu (Debye): 2.4259
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1557.948
Zero-point vibrational energy (Hartree): 0.19323
Internal energy at 0 K (Hartree): -441.446686
Internal energy at 298.15 K (Hartree): -441.4363
Enthalpy at 298.15 K (Hartree): -441.435356
Free energy at 298.15 K (Hartree): -441.483293
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -1976.3308103741
Atomization energy at 298.15 K (kcal/mol): -1989.3654273221
Atomization enthalpy at 298.15 K (kcal/mol): -2001.813323355
Atomization free energy at 298.15 K (kcal/mol): -1829.4265609111