Molecule SMILES: CC(C)(C)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.17343, 1.16645, 1.13287
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 91.01
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1348.6618
Zero-point vibrational energy (Hartree): 0.24895
Internal energy at 0 K (Hartree): -390.69375
Internal energy at 298.15 K (Hartree): -390.68201
Enthalpy at 298.15 K (Hartree): -390.681066
Free energy at 298.15 K (Hartree): -390.728908
Heat capacity at 298.15 K (cal/mol K): 45.806
Atomization energy at 0 K (kcal/mol): -2415.9604782291
Atomization energy at 298.15 K (kcal/mol): -2432.5894667291
Atomization enthalpy at 298.15 K (kcal/mol): -2448.002342787
Atomization free energy at 298.15 K (kcal/mol): -2235.2836943861