Molecule SMILES: CC1(C)COCC2CC12
Rotational constants A, B, C (GHz): 2.29056, 1.64564, 1.28871
Dipole moment mu (Debye): 1.2226
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1122.2979
Zero-point vibrational energy (Hartree): 0.206846
Internal energy at 0 K (Hartree): -388.289108
Internal energy at 298.15 K (Hartree): -388.280346
Enthalpy at 298.15 K (Hartree): -388.279401
Free energy at 298.15 K (Hartree): -388.321718
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -2162.729221279
Atomization energy at 298.15 K (kcal/mol): -2177.6727206051
Atomization enthalpy at 298.15 K (kcal/mol): -2190.712985134
Atomization free energy at 298.15 K (kcal/mol): -2007.195468048