Molecule SMILES: CCOCC1(CC1)O
Rotational constants A, B, C (GHz): 4.91598, 0.97651, 0.93372
Dipole moment mu (Debye): 1.9507
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1339.2308
Zero-point vibrational energy (Hartree): 0.174969
Internal energy at 0 K (Hartree): -386.119058
Internal energy at 298.15 K (Hartree): -386.109753
Enthalpy at 298.15 K (Hartree): -386.108809
Free energy at 298.15 K (Hartree): -386.153472
Heat capacity at 298.15 K (cal/mol K): 33.828
Atomization energy at 0 K (kcal/mol): -1823.5361339281
Atomization energy at 298.15 K (kcal/mol): -1835.471982617
Atomization enthalpy at 298.15 K (kcal/mol): -1846.734514149
Atomization free energy at 298.15 K (kcal/mol): -1691.376463438