Molecule SMILES: CC(C)C(O)CCO
Rotational constants A, B, C (GHz): 3.65072, 0.99834, 0.82587
Dipole moment mu (Debye): 0.3515
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1428.21
Zero-point vibrational energy (Hartree): 0.197737
Internal energy at 0 K (Hartree): -387.340943
Internal energy at 298.15 K (Hartree): -387.330408
Enthalpy at 298.15 K (Hartree): -387.329464
Free energy at 298.15 K (Hartree): -387.376439
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -1962.428348479
Atomization energy at 298.15 K (kcal/mol): -1975.369466586
Atomization enthalpy at 298.15 K (kcal/mol): -1987.817990128
Atomization free energy at 298.15 K (kcal/mol): -1817.576680955