Molecule SMILES: CCC(O)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.77242, 0.94045, 0.86131
Dipole moment mu (Debye): 0.3042
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1515.3323
Zero-point vibrational energy (Hartree): 0.225328
Internal energy at 0 K (Hartree): -426.629456
Internal energy at 298.15 K (Hartree): -426.617501
Enthalpy at 298.15 K (Hartree): -426.616557
Free energy at 298.15 K (Hartree): -426.666045
Heat capacity at 298.15 K (cal/mol K): 44.015
Atomization energy at 0 K (kcal/mol): -2239.2821817341
Atomization energy at 298.15 K (kcal/mol): -2253.998522802
Atomization enthalpy at 298.15 K (kcal/mol): -2268.22540685
Atomization free energy at 298.15 K (kcal/mol): -2072.61830137