Molecule SMILES: OC12CC1OC1CC21
Rotational constants A, B, C (GHz): 3.56729, 2.1774, 1.8092
Dipole moment mu (Debye): 1.377
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 772.4578
Zero-point vibrational energy (Hartree): 0.130779
Internal energy at 0 K (Hartree): -383.693067
Internal energy at 298.15 K (Hartree): -383.686544
Enthalpy at 298.15 K (Hartree): -383.6856
Free energy at 298.15 K (Hartree): -383.723218
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1556.908187337
Atomization energy at 298.15 K (kcal/mol): -1567.035555088
Atomization enthalpy at 298.15 K (kcal/mol): -1575.9261026
Atomization free energy at 298.15 K (kcal/mol): -1448.815369524