Molecule SMILES: CC(C)C1CC2OC12C
Rotational constants A, B, C (GHz): 2.47803, 1.32734, 1.01876
Dipole moment mu (Debye): 1.7136
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1291.2033
Zero-point vibrational energy (Hartree): 0.203687
Internal energy at 0 K (Hartree): -388.270589
Internal energy at 298.15 K (Hartree): -388.260712
Enthalpy at 298.15 K (Hartree): -388.259768
Free energy at 298.15 K (Hartree): -388.305016
Heat capacity at 298.15 K (cal/mol K): 37.57
Atomization energy at 0 K (kcal/mol): -2151.108382108
Atomization energy at 298.15 K (kcal/mol): -2165.3522088991
Atomization enthalpy at 298.15 K (kcal/mol): -2178.393100937
Atomization free energy at 298.15 K (kcal/mol): -1996.7148127301