Molecule SMILES: CCCOC
Rotational constants A, B, C (GHz): 20.12848, 2.11047, 2.00594
Dipole moment mu (Debye): 0.9755
Isotropic polarizability alpha (Bohr^3): 50.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 647.6919
Zero-point vibrational energy (Hartree): 0.136321
Internal energy at 0 K (Hartree): -233.542445
Internal energy at 298.15 K (Hartree): -233.535569
Enthalpy at 298.15 K (Hartree): -233.534624
Free energy at 298.15 K (Hartree): -233.572603
Heat capacity at 298.15 K (cal/mol K): 22.785
Atomization energy at 0 K (kcal/mol): -1310.268912432
Atomization energy at 298.15 K (kcal/mol): -1319.284961744
Atomization enthalpy at 298.15 K (kcal/mol): -1327.583768269
Atomization free energy at 298.15 K (kcal/mol): -1216.446904297