Molecule SMILES: CC1OCC11OCC1O
Rotational constants A, B, C (GHz): 2.412, 1.3709, 1.33451
Dipole moment mu (Debye): 3.5245
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1099.403
Zero-point vibrational energy (Hartree): 0.157478
Internal energy at 0 K (Hartree): -460.120595
Internal energy at 298.15 K (Hartree): -460.111495
Enthalpy at 298.15 K (Hartree): -460.11055
Free energy at 298.15 K (Hartree): -460.154875
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1784.3193314641
Atomization energy at 298.15 K (kcal/mol): -1795.495266754
Atomization enthalpy at 298.15 K (kcal/mol): -1806.163547263
Atomization free energy at 298.15 K (kcal/mol): -1656.063394463