Molecule SMILES: CCC(CC)(CO)O
Rotational constants A, B, C (GHz): 2.3893, 1.60577, 1.23054
Dipole moment mu (Debye): 2.1508
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1116.922
Zero-point vibrational energy (Hartree): 0.198027
Internal energy at 0 K (Hartree): -387.34555
Internal energy at 298.15 K (Hartree): -387.335332
Enthalpy at 298.15 K (Hartree): -387.334388
Free energy at 298.15 K (Hartree): -387.380074
Heat capacity at 298.15 K (cal/mol K): 37.884
Atomization energy at 0 K (kcal/mol): -1965.3192824421
Atomization energy at 298.15 K (kcal/mol): -1978.459320902
Atomization enthalpy at 298.15 K (kcal/mol): -1990.907844444
Atomization free energy at 298.15 K (kcal/mol): -1819.85767617