Molecule SMILES: CCOCCC1CO1
Rotational constants A, B, C (GHz): 8.87107, 0.67342, 0.65781
Dipole moment mu (Debye): 1.1952
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 1738.5981
Zero-point vibrational energy (Hartree): 0.175136
Internal energy at 0 K (Hartree): -386.111552
Internal energy at 298.15 K (Hartree): -386.102116
Enthalpy at 298.15 K (Hartree): -386.101171
Free energy at 298.15 K (Hartree): -386.146889
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1818.8260513741
Atomization energy at 298.15 K (kcal/mol): -1830.679696384
Atomization enthalpy at 298.15 K (kcal/mol): -1841.941600407
Atomization free energy at 298.15 K (kcal/mol): -1687.245571691