Molecule SMILES: CCC(C)(CO)CCO
Rotational constants A, B, C (GHz): 2.27668, 0.92721, 0.81745
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1577.6427
Zero-point vibrational energy (Hartree): 0.226597
Internal energy at 0 K (Hartree): -426.620374
Internal energy at 298.15 K (Hartree): -426.608637
Enthalpy at 298.15 K (Hartree): -426.607693
Free energy at 298.15 K (Hartree): -426.657171
Heat capacity at 298.15 K (cal/mol K): 42.989
Atomization energy at 0 K (kcal/mol): -2233.5831449961
Atomization energy at 298.15 K (kcal/mol): -2248.4362830261
Atomization enthalpy at 298.15 K (kcal/mol): -2262.663167074
Atomization free energy at 298.15 K (kcal/mol): -2067.0497865041