Molecule SMILES: CC1CC2OC(C)(C)C12
Rotational constants A, B, C (GHz): 2.49968, 1.45975, 1.19351
Dipole moment mu (Debye): 1.6417
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1184.3702
Zero-point vibrational energy (Hartree): 0.204597
Internal energy at 0 K (Hartree): -388.270126
Internal energy at 298.15 K (Hartree): -388.260772
Enthalpy at 298.15 K (Hartree): -388.259828
Free energy at 298.15 K (Hartree): -388.30372
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -2150.8178454411
Atomization energy at 298.15 K (kcal/mol): -2165.389859439
Atomization enthalpy at 298.15 K (kcal/mol): -2178.430751477
Atomization free energy at 298.15 K (kcal/mol): -1995.901561066