Molecule SMILES: CC(C)C1OC2(C)CC12
Rotational constants A, B, C (GHz): 3.43049, 1.05653, 0.91967
Dipole moment mu (Debye): 1.4682
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1400.7218
Zero-point vibrational energy (Hartree): 0.203683
Internal energy at 0 K (Hartree): -388.267268
Internal energy at 298.15 K (Hartree): -388.257397
Enthalpy at 298.15 K (Hartree): -388.256453
Free energy at 298.15 K (Hartree): -388.30167
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -2149.0244247191
Atomization energy at 298.15 K (kcal/mol): -2163.2720165641
Atomization enthalpy at 298.15 K (kcal/mol): -2176.312908602
Atomization free energy at 298.15 K (kcal/mol): -1994.615167616