Molecule SMILES: CCC1OC(C)C2OC12
Rotational constants A, B, C (GHz): 2.74075, 1.3089, 1.03134
Dipole moment mu (Debye): 1.8714
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1252.5778
Zero-point vibrational energy (Hartree): 0.181798
Internal energy at 0 K (Hartree): -424.223828
Internal energy at 298.15 K (Hartree): -424.214836
Enthalpy at 298.15 K (Hartree): -424.213892
Free energy at 298.15 K (Hartree): -424.257597
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1985.4322009101
Atomization energy at 298.15 K (kcal/mol): -1998.453640169
Atomization enthalpy at 298.15 K (kcal/mol): -2010.308540197
Atomization free energy at 298.15 K (kcal/mol): -1843.74066871