Molecule SMILES: CCC(C)C1OCCO1
Rotational constants A, B, C (GHz): 3.30768, 0.98283, 0.80354
Dipole moment mu (Debye): 1.1017
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1509.7147
Zero-point vibrational energy (Hartree): 0.205275
Internal energy at 0 K (Hartree): -425.438644
Internal energy at 298.15 K (Hartree): -425.428557
Enthalpy at 298.15 K (Hartree): -425.427613
Free energy at 298.15 K (Hartree): -425.474578
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -2119.8885543401
Atomization energy at 298.15 K (kcal/mol): -2133.9999767321
Atomization enthalpy at 298.15 K (kcal/mol): -2147.0408687701
Atomization free energy at 298.15 K (kcal/mol): -1966.1846173531