Molecule SMILES: CCOCCC1(CC1)C
Rotational constants A, B, C (GHz): 4.35003, 0.59661, 0.57303
Dipole moment mu (Debye): 0.9175
Isotropic polarizability alpha (Bohr^3): 91
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 2089.2997
Zero-point vibrational energy (Hartree): 0.22684
Internal energy at 0 K (Hartree): -389.480127
Internal energy at 298.15 K (Hartree): -389.469072
Enthalpy at 298.15 K (Hartree): -389.468128
Free energy at 298.15 K (Hartree): -389.517162
Heat capacity at 298.15 K (cal/mol K): 40.061
Atomization energy at 0 K (kcal/mol): -2282.252743036
Atomization energy at 298.15 K (kcal/mol): -2297.534469713
Atomization enthalpy at 298.15 K (kcal/mol): -2311.761353761
Atomization free energy at 298.15 K (kcal/mol): -2116.124755358