Molecule SMILES: CCC1(CC(C)C)CO1
Rotational constants A, B, C (GHz): 2.68619, 0.9343, 0.87831
Dipole moment mu (Debye): 1.6772
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1545.0065
Zero-point vibrational energy (Hartree): 0.226618
Internal energy at 0 K (Hartree): -389.487014
Internal energy at 298.15 K (Hartree): -389.476099
Enthalpy at 298.15 K (Hartree): -389.475155
Free energy at 298.15 K (Hartree): -389.523088
Heat capacity at 298.15 K (cal/mol K): 40.649
Atomization energy at 0 K (kcal/mol): -2286.5743975191
Atomization energy at 298.15 K (kcal/mol): -2301.9439754561
Atomization enthalpy at 298.15 K (kcal/mol): -2316.170859504
Atomization free energy at 298.15 K (kcal/mol): -2119.843373692