Molecule SMILES: CC12OC3CC1OC23C
Rotational constants A, B, C (GHz): 2.13156, 2.06036, 1.7289
Dipole moment mu (Debye): 0.2661
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 942.0324
Zero-point vibrational energy (Hartree): 0.15882
Internal energy at 0 K (Hartree): -422.993907
Internal energy at 298.15 K (Hartree): -422.986138
Enthalpy at 298.15 K (Hartree): -422.985194
Free energy at 298.15 K (Hartree): -423.025575
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1841.497324035
Atomization energy at 298.15 K (kcal/mol): -1853.509101313
Atomization enthalpy at 298.15 K (kcal/mol): -1864.178009331
Atomization free energy at 298.15 K (kcal/mol): -1711.8583571981