Molecule SMILES: OC12COC1C1CC2C1
Rotational constants A, B, C (GHz): 2.55648, 2.02291, 1.54199
Dipole moment mu (Debye): 2.5746
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 922.2398
Zero-point vibrational energy (Hartree): 0.161497
Internal energy at 0 K (Hartree): -422.988616
Internal energy at 298.15 K (Hartree): -422.981676
Enthalpy at 298.15 K (Hartree): -422.980731
Free energy at 298.15 K (Hartree): -423.019431
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1838.177173916
Atomization energy at 298.15 K (kcal/mol): -1850.709156155
Atomization enthalpy at 298.15 K (kcal/mol): -1861.377436664
Atomization free energy at 298.15 K (kcal/mol): -1708.002941902