Molecule SMILES: OC1CC2COC2C1
Rotational constants A, B, C (GHz): 3.13751, 2.11464, 2.05396
Dipole moment mu (Debye): 2.5971
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 784.68
Zero-point vibrational energy (Hartree): 0.156655
Internal energy at 0 K (Hartree): -384.936444
Internal energy at 298.15 K (Hartree): -384.929876
Enthalpy at 298.15 K (Hartree): -384.928932
Free energy at 298.15 K (Hartree): -384.966878
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1709.2868253161
Atomization energy at 298.15 K (kcal/mol): -1721.1630606501
Atomization enthalpy at 298.15 K (kcal/mol): -1731.239600172
Atomization free energy at 298.15 K (kcal/mol): -1588.000630778