Molecule SMILES: CCC(C)CC(C)(C)O
Rotational constants A, B, C (GHz): 2.88036, 0.79888, 0.75101
Dipole moment mu (Debye): 1.2878
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1739.4631
Zero-point vibrational energy (Hartree): 0.248729
Internal energy at 0 K (Hartree): -390.709916
Internal energy at 298.15 K (Hartree): -390.697938
Enthalpy at 298.15 K (Hartree): -390.696994
Free energy at 298.15 K (Hartree): -390.746799
Heat capacity at 298.15 K (cal/mol K): 45.022
Atomization energy at 0 K (kcal/mol): -2426.1047887231
Atomization energy at 298.15 K (kcal/mol): -2442.5844300811
Atomization enthalpy at 298.15 K (kcal/mol): -2457.997306139
Atomization free energy at 298.15 K (kcal/mol): -2246.5104579051