Molecule SMILES: C1OC2C1C1COC2C1
Rotational constants A, B, C (GHz): 2.90512, 1.81306, 1.76069
Dipole moment mu (Debye): 3.0591
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 890.8077
Zero-point vibrational energy (Hartree): 0.163247
Internal energy at 0 K (Hartree): -423.006365
Internal energy at 298.15 K (Hartree): -422.999973
Enthalpy at 298.15 K (Hartree): -422.999029
Free energy at 298.15 K (Hartree): -423.037099
Heat capacity at 298.15 K (cal/mol K): 26.767
Atomization energy at 0 K (kcal/mol): -1849.3148311571
Atomization energy at 298.15 K (kcal/mol): -1862.190688328
Atomization enthalpy at 298.15 K (kcal/mol): -1872.859596346
Atomization free energy at 298.15 K (kcal/mol): -1719.0897709141