Molecule SMILES: CCC(C)(CO)C(C)O
Rotational constants A, B, C (GHz): 1.6084, 1.41351, 1.0782
Dipole moment mu (Debye): 1.9993
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1347.8187
Zero-point vibrational energy (Hartree): 0.225949
Internal energy at 0 K (Hartree): -426.625422
Internal energy at 298.15 K (Hartree): -426.613686
Enthalpy at 298.15 K (Hartree): -426.612742
Free energy at 298.15 K (Hartree): -426.661491
Heat capacity at 298.15 K (cal/mol K): 43.777
Atomization energy at 0 K (kcal/mol): -2236.7508104281
Atomization energy at 298.15 K (kcal/mol): -2251.604575967
Atomization enthalpy at 298.15 K (kcal/mol): -2265.8314600151
Atomization free energy at 298.15 K (kcal/mol): -2069.7606253841