Molecule SMILES: CC(C)C(C)(O)CCO
Rotational constants A, B, C (GHz): 2.63499, 0.91728, 0.80493
Dipole moment mu (Debye): 0.4118
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1574.6005
Zero-point vibrational energy (Hartree): 0.225433
Internal energy at 0 K (Hartree): -426.628209
Internal energy at 298.15 K (Hartree): -426.61633
Enthalpy at 298.15 K (Hartree): -426.615386
Free energy at 298.15 K (Hartree): -426.665048
Heat capacity at 298.15 K (cal/mol K): 43.846
Atomization energy at 0 K (kcal/mol): -2238.4996780111
Atomization energy at 298.15 K (kcal/mol): -2253.2637097631
Atomization enthalpy at 298.15 K (kcal/mol): -2267.490593811
Atomization free energy at 298.15 K (kcal/mol): -2071.9926748971