Molecule SMILES: C1CC(=O)C2(C1)COC2
Rotational constants A, B, C (GHz): 2.6867, 1.51046, 1.16671
Dipole moment mu (Debye): 3.5941
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1097.4116
Zero-point vibrational energy (Hartree): 0.160192
Internal energy at 0 K (Hartree): -423.037904
Internal energy at 298.15 K (Hartree): -423.029834
Enthalpy at 298.15 K (Hartree): -423.02889
Free energy at 298.15 K (Hartree): -423.071173
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1869.1058375081
Atomization energy at 298.15 K (kcal/mol): -1880.9287345771
Atomization enthalpy at 298.15 K (kcal/mol): -1891.597642595
Atomization free energy at 298.15 K (kcal/mol): -1740.47151258