Molecule SMILES: CC12CC3CC1OC3O2
Rotational constants A, B, C (GHz): 2.72825, 1.94726, 1.81096
Dipole moment mu (Debye): 2.1184
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3464
Electronic spatial extent r2 (Bohr^2): 885.5931
Zero-point vibrational energy (Hartree): 0.162474
Internal energy at 0 K (Hartree): -423.026983
Internal energy at 298.15 K (Hartree): -423.020502
Enthalpy at 298.15 K (Hartree): -423.019558
Free energy at 298.15 K (Hartree): -423.05739
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1862.252811719
Atomization energy at 298.15 K (kcal/mol): -1875.0728205891
Atomization enthalpy at 298.15 K (kcal/mol): -1885.7417286071
Atomization free energy at 298.15 K (kcal/mol): -1731.8225560331