Molecule SMILES: CCC(=O)C(O)C(C)C
Rotational constants A, B, C (GHz): 2.62178, 0.97482, 0.86857
Dipole moment mu (Debye): 2.7486
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1502.5363
Zero-point vibrational energy (Hartree): 0.202273
Internal energy at 0 K (Hartree): -425.461494
Internal energy at 298.15 K (Hartree): -425.450259
Enthalpy at 298.15 K (Hartree): -425.449314
Free energy at 298.15 K (Hartree): -425.498314
Heat capacity at 298.15 K (cal/mol K): 40.421
Atomization energy at 0 K (kcal/mol): -2134.2271349901
Atomization energy at 298.15 K (kcal/mol): -2147.61817705
Atomization enthalpy at 298.15 K (kcal/mol): -2160.658441579
Atomization free energy at 298.15 K (kcal/mol): -1981.079170977