Molecule SMILES: C1C(CO1)CC(=O)CO
Rotational constants A, B, C (GHz): 5.15587, 0.7264, 0.66932
Dipole moment mu (Debye): 2.5037
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1645.7518
Zero-point vibrational energy (Hartree): 0.157334
Internal energy at 0 K (Hartree): -460.151444
Internal energy at 298.15 K (Hartree): -460.14186
Enthalpy at 298.15 K (Hartree): -460.140915
Free energy at 298.15 K (Hartree): -460.187931
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1803.6773566051
Atomization energy at 298.15 K (kcal/mol): -1814.5495775391
Atomization enthalpy at 298.15 K (kcal/mol): -1825.217858048
Atomization free energy at 298.15 K (kcal/mol): -1676.806331967