Molecule SMILES: C1OC2C1C1COC21
Rotational constants A, B, C (GHz): 3.89531, 2.20836, 2.08781
Dipole moment mu (Debye): 3.154
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 725.1354
Zero-point vibrational energy (Hartree): 0.132203
Internal energy at 0 K (Hartree): -383.661123
Internal energy at 298.15 K (Hartree): -383.655083
Enthalpy at 298.15 K (Hartree): -383.654139
Free energy at 298.15 K (Hartree): -383.691825
Heat capacity at 298.15 K (cal/mol K): 23.552
Atomization energy at 0 K (kcal/mol): -1536.863039841
Atomization energy at 298.15 K (kcal/mol): -1547.2934944391
Atomization enthalpy at 298.15 K (kcal/mol): -1556.184041951
Atomization free energy at 298.15 K (kcal/mol): -1429.1159794871