Molecule SMILES: CC(O)C(=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.77499, 1.21992, 0.99832
Dipole moment mu (Debye): 2.9054
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1239.4812
Zero-point vibrational energy (Hartree): 0.156203
Internal energy at 0 K (Hartree): -460.166815
Internal energy at 298.15 K (Hartree): -460.157086
Enthalpy at 298.15 K (Hartree): -460.156141
Free energy at 298.15 K (Hartree): -460.201483
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -1813.3227974441
Atomization energy at 298.15 K (kcal/mol): -1824.104029573
Atomization enthalpy at 298.15 K (kcal/mol): -1834.7723100821
Atomization free energy at 298.15 K (kcal/mol): -1685.310333935