Molecule SMILES: CCC(C)OCCOC
Rotational constants A, B, C (GHz): 2.42568, 0.82814, 0.64892
Dipole moment mu (Debye): 1.098
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1840.9404
Zero-point vibrational energy (Hartree): 0.225451
Internal energy at 0 K (Hartree): -426.616801
Internal energy at 298.15 K (Hartree): -426.604971
Enthalpy at 298.15 K (Hartree): -426.604027
Free energy at 298.15 K (Hartree): -426.65535
Heat capacity at 298.15 K (cal/mol K): 41.263
Atomization energy at 0 K (kcal/mol): -2231.3410553391
Atomization energy at 298.15 K (kcal/mol): -2246.135835032
Atomization enthalpy at 298.15 K (kcal/mol): -2260.36271908
Atomization free energy at 298.15 K (kcal/mol): -2065.907092615