Molecule SMILES: CCC(C)(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.17402, 1.16643, 1.13506
Dipole moment mu (Debye): 1.3767
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1360.5243
Zero-point vibrational energy (Hartree): 0.247916
Internal energy at 0 K (Hartree): -390.704043
Internal energy at 298.15 K (Hartree): -390.691826
Enthalpy at 298.15 K (Hartree): -390.690882
Free energy at 298.15 K (Hartree): -390.740822
Heat capacity at 298.15 K (cal/mol K): 46.381
Atomization energy at 0 K (kcal/mol): -2422.4194283661
Atomization energy at 298.15 K (kcal/mol): -2438.7490950731
Atomization enthalpy at 298.15 K (kcal/mol): -2454.161971131
Atomization free energy at 298.15 K (kcal/mol): -2242.759836612