Molecule SMILES: OC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.30874, 1.67098, 1.65489
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 817.4539
Zero-point vibrational energy (Hartree): 0.131972
Internal energy at 0 K (Hartree): -383.678902
Internal energy at 298.15 K (Hartree): -383.672767
Enthalpy at 298.15 K (Hartree): -383.671822
Free energy at 298.15 K (Hartree): -383.708782
Heat capacity at 298.15 K (cal/mol K): 25.336
Atomization energy at 0 K (kcal/mol): -1548.0195223521
Atomization energy at 298.15 K (kcal/mol): -1558.390363595
Atomization enthalpy at 298.15 K (kcal/mol): -1567.280283598
Atomization free energy at 298.15 K (kcal/mol): -1439.7566496