Molecule SMILES: CC(C)(CCCCO)O
Rotational constants A, B, C (GHz): 3.93564, 0.54563, 0.53714
Dipole moment mu (Debye): 0.1211
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 2176.592
Zero-point vibrational energy (Hartree): 0.225387
Internal energy at 0 K (Hartree): -426.633167
Internal energy at 298.15 K (Hartree): -426.621212
Enthalpy at 298.15 K (Hartree): -426.620267
Free energy at 298.15 K (Hartree): -426.670771
Heat capacity at 298.15 K (cal/mol K): 43.293
Atomization energy at 0 K (kcal/mol): -2241.6108676331
Atomization energy at 298.15 K (kcal/mol): -2256.3272087011
Atomization enthalpy at 298.15 K (kcal/mol): -2270.55346524
Atomization free energy at 298.15 K (kcal/mol): -2075.583908904