Molecule SMILES: OC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.23855, 2.60185, 2.13569
Dipole moment mu (Debye): 2.2431
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 708.008
Zero-point vibrational energy (Hartree): 0.13305
Internal energy at 0 K (Hartree): -383.707911
Internal energy at 298.15 K (Hartree): -383.701923
Enthalpy at 298.15 K (Hartree): -383.700979
Free energy at 298.15 K (Hartree): -383.737717
Heat capacity at 298.15 K (cal/mol K): 24.568
Atomization energy at 0 K (kcal/mol): -1566.2229309331
Atomization energy at 298.15 K (kcal/mol): -1576.6860159991
Atomization enthalpy at 298.15 K (kcal/mol): -1585.576563511
Atomization free energy at 298.15 K (kcal/mol): -1457.913622515