Molecule SMILES: CCOCC1CN1
Rotational constants A, B, C (GHz): 9.21543, 1.09714, 1.04303
Dipole moment mu (Debye): 2.4705
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1156.9204
Zero-point vibrational energy (Hartree): 0.159407
Internal energy at 0 K (Hartree): -326.939536
Internal energy at 298.15 K (Hartree): -326.931354
Enthalpy at 298.15 K (Hartree): -326.93041
Free energy at 298.15 K (Hartree): -326.972738
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1602.804195597
Atomization energy at 298.15 K (kcal/mol): -1613.667003896
Atomization enthalpy at 298.15 K (kcal/mol): -1623.744170927
Atomization free energy at 298.15 K (kcal/mol): -1485.644500243