Molecule SMILES: OC1CC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.46752, 1.76972, 1.33583
Dipole moment mu (Debye): 3.0758
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 978.624
Zero-point vibrational energy (Hartree): 0.137233
Internal energy at 0 K (Hartree): -458.964254
Internal energy at 298.15 K (Hartree): -458.956947
Enthalpy at 298.15 K (Hartree): -458.956003
Free energy at 298.15 K (Hartree): -458.996111
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1686.5565668091
Atomization energy at 298.15 K (kcal/mol): -1697.080520248
Atomization enthalpy at 298.15 K (kcal/mol): -1706.563436256
Atomization free energy at 298.15 K (kcal/mol): -1570.151137273