Molecule SMILES: CCC(C)(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.46619, 1.19925, 1.1378
Dipole moment mu (Debye): 0.4373
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1267.0574
Zero-point vibrational energy (Hartree): 0.202754
Internal energy at 0 K (Hartree): -425.415448
Internal energy at 298.15 K (Hartree): -425.404814
Enthalpy at 298.15 K (Hartree): -425.40387
Free energy at 298.15 K (Hartree): -425.450326
Heat capacity at 298.15 K (cal/mol K): 40.832
Atomization energy at 0 K (kcal/mol): -2105.3328555761
Atomization energy at 298.15 K (kcal/mol): -2119.101030545
Atomization enthalpy at 298.15 K (kcal/mol): -2132.141922583
Atomization free energy at 298.15 K (kcal/mol): -1950.966269085