Molecule SMILES: C1CC1C12OC1C1OC21
Rotational constants A, B, C (GHz): 3.69451, 1.28914, 1.1737
Dipole moment mu (Debye): 3.3423
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1084.9462
Zero-point vibrational energy (Hartree): 0.134514
Internal energy at 0 K (Hartree): -421.709673
Internal energy at 298.15 K (Hartree): -421.70226
Enthalpy at 298.15 K (Hartree): -421.701316
Free energy at 298.15 K (Hartree): -421.741909
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1663.4805508431
Atomization energy at 298.15 K (kcal/mol): -1673.9386158371
Atomization enthalpy at 298.15 K (kcal/mol): -1683.4215318451
Atomization free energy at 298.15 K (kcal/mol): -1547.5689708901