Molecule SMILES: OCC12CC3COC1C23
Rotational constants A, B, C (GHz): 3.51285, 1.27277, 1.19331
Dipole moment mu (Debye): 1.8923
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1103.8253
Zero-point vibrational energy (Hartree): 0.160745
Internal energy at 0 K (Hartree): -422.988248
Internal energy at 298.15 K (Hartree): -422.980576
Enthalpy at 298.15 K (Hartree): -422.979632
Free energy at 298.15 K (Hartree): -423.020504
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1837.9462506041
Atomization energy at 298.15 K (kcal/mol): -1850.0188962551
Atomization enthalpy at 298.15 K (kcal/mol): -1860.687804273
Atomization free energy at 298.15 K (kcal/mol): -1708.676259059