Molecule SMILES: CC(C)C(C)(O)C(C)O
Rotational constants A, B, C (GHz): 2.19853, 1.18911, 1.11825
Dipole moment mu (Debye): 2.2426
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1330.1919
Zero-point vibrational energy (Hartree): 0.225414
Internal energy at 0 K (Hartree): -426.638214
Internal energy at 298.15 K (Hartree): -426.626627
Enthalpy at 298.15 K (Hartree): -426.625683
Free energy at 298.15 K (Hartree): -426.674072
Heat capacity at 298.15 K (cal/mol K): 44.128
Atomization energy at 0 K (kcal/mol): -2244.7779055561
Atomization energy at 298.15 K (kcal/mol): -2259.7251699361
Atomization enthalpy at 298.15 K (kcal/mol): -2273.952053984
Atomization free energy at 298.15 K (kcal/mol): -2077.6553161131