Molecule SMILES: CC1(CC(OC1)(C)C)C
Rotational constants A, B, C (GHz): 2.63259, 1.23141, 1.14615
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1282.346
Zero-point vibrational energy (Hartree): 0.227302
Internal energy at 0 K (Hartree): -389.520146
Internal energy at 298.15 K (Hartree): -389.5099
Enthalpy at 298.15 K (Hartree): -389.508956
Free energy at 298.15 K (Hartree): -389.554459
Heat capacity at 298.15 K (cal/mol K): 40.183
Atomization energy at 0 K (kcal/mol): -2307.3650257071
Atomization energy at 298.15 K (kcal/mol): -2323.1544071651
Atomization enthalpy at 298.15 K (kcal/mol): -2337.381291213
Atomization free energy at 298.15 K (kcal/mol): -2139.5289585311