Molecule SMILES: OC12CC1C1CCC2O1
Rotational constants A, B, C (GHz): 2.9471, 1.68783, 1.5808
Dipole moment mu (Debye): 2.4938
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 938.5265
Zero-point vibrational energy (Hartree): 0.161912
Internal energy at 0 K (Hartree): -423.007891
Internal energy at 298.15 K (Hartree): -423.000974
Enthalpy at 298.15 K (Hartree): -423.00003
Free energy at 298.15 K (Hartree): -423.038636
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1850.272409891
Atomization energy at 298.15 K (kcal/mol): -1862.8188248371
Atomization enthalpy at 298.15 K (kcal/mol): -1873.487732855
Atomization free energy at 298.15 K (kcal/mol): -1720.0542522471