Molecule SMILES: CCOCC1(C)CN1
Rotational constants A, B, C (GHz): 4.56418, 1.04954, 0.9312
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1331.6317
Zero-point vibrational energy (Hartree): 0.187373
Internal energy at 0 K (Hartree): -366.236909
Internal energy at 298.15 K (Hartree): -366.227361
Enthalpy at 298.15 K (Hartree): -366.226417
Free energy at 298.15 K (Hartree): -366.271545
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1885.2177585921
Atomization energy at 298.15 K (kcal/mol): -1897.889675338
Atomization enthalpy at 298.15 K (kcal/mol): -1909.745202875
Atomization free energy at 298.15 K (kcal/mol): -1746.459830967