Molecule SMILES: C1CC23C1OC1C2OC31
Rotational constants A, B, C (GHz): 3.13842, 1.96842, 1.47936
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 889.5331
Zero-point vibrational energy (Hartree): 0.137212
Internal energy at 0 K (Hartree): -421.712665
Internal energy at 298.15 K (Hartree): -421.706486
Enthalpy at 298.15 K (Hartree): -421.705541
Free energy at 298.15 K (Hartree): -421.742891
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1665.3580577711
Atomization energy at 298.15 K (kcal/mol): -1676.590468871
Atomization enthalpy at 298.15 K (kcal/mol): -1686.07275737
Atomization free energy at 298.15 K (kcal/mol): -1548.185184728