Molecule SMILES: CCC12OC1CC1OC21
Rotational constants A, B, C (GHz): 2.84874, 1.4097, 1.2738
Dipole moment mu (Debye): 3.3028
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1092.2435
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -422.997767
Internal energy at 298.15 K (Hartree): -422.989769
Enthalpy at 298.15 K (Hartree): -422.988825
Free energy at 298.15 K (Hartree): -423.030345
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1843.9195087751
Atomization energy at 298.15 K (kcal/mol): -1855.7875864921
Atomization enthalpy at 298.15 K (kcal/mol): -1866.45649451
Atomization free energy at 298.15 K (kcal/mol): -1714.851575128