Molecule SMILES: CCC(=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.99262, 1.03431, 0.99815
Dipole moment mu (Debye): 3.4416
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1311.3316
Zero-point vibrational energy (Hartree): 0.156718
Internal energy at 0 K (Hartree): -460.166603
Internal energy at 298.15 K (Hartree): -460.157011
Enthalpy at 298.15 K (Hartree): -460.156067
Free energy at 298.15 K (Hartree): -460.201587
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1813.1897655361
Atomization energy at 298.15 K (kcal/mol): -1824.0569663981
Atomization enthalpy at 298.15 K (kcal/mol): -1834.7258744161
Atomization free energy at 298.15 K (kcal/mol): -1685.3755948711