Molecule SMILES: OCC1CC2(CC2O)O1
Rotational constants A, B, C (GHz): 3.40188, 0.95938, 0.92617
Dipole moment mu (Debye): 2.9746
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1342.0887
Zero-point vibrational energy (Hartree): 0.1577
Internal energy at 0 K (Hartree): -460.114861
Internal energy at 298.15 K (Hartree): -460.105784
Enthalpy at 298.15 K (Hartree): -460.10484
Free energy at 298.15 K (Hartree): -460.149204
Heat capacity at 298.15 K (cal/mol K): 34.066
Atomization energy at 0 K (kcal/mol): -1780.7211948581
Atomization energy at 298.15 K (kcal/mol): -1791.9115628551
Atomization enthalpy at 298.15 K (kcal/mol): -1802.5804708731
Atomization free energy at 298.15 K (kcal/mol): -1652.504790924