Molecule SMILES: CCC(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.81378, 1.42361, 1.23509
Dipole moment mu (Debye): 1.3576
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1159.0993
Zero-point vibrational energy (Hartree): 0.22061
Internal energy at 0 K (Hartree): -351.416744
Internal energy at 298.15 K (Hartree): -351.406074
Enthalpy at 298.15 K (Hartree): -351.40513
Free energy at 298.15 K (Hartree): -351.45127
Heat capacity at 298.15 K (cal/mol K): 40.216
Atomization energy at 0 K (kcal/mol): -2146.327391037
Atomization energy at 298.15 K (kcal/mol): -2160.9615284261
Atomization enthalpy at 298.15 K (kcal/mol): -2174.596043978
Atomization free energy at 298.15 K (kcal/mol): -1987.7521016831