Molecule SMILES: OC12CC1C1COC2C1
Rotational constants A, B, C (GHz): 2.94366, 1.7146, 1.60597
Dipole moment mu (Debye): 0.4422
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 927.0689
Zero-point vibrational energy (Hartree): 0.161855
Internal energy at 0 K (Hartree): -423.005891
Internal energy at 298.15 K (Hartree): -422.999015
Enthalpy at 298.15 K (Hartree): -422.998071
Free energy at 298.15 K (Hartree): -423.036566
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1849.0173918911
Atomization energy at 298.15 K (kcal/mol): -1861.589534706
Atomization enthalpy at 298.15 K (kcal/mol): -1872.258442724
Atomization free energy at 298.15 K (kcal/mol): -1718.7553086171