Molecule SMILES: OC1C2CC1(O)C(=O)O2
Rotational constants A, B, C (GHz): 2.6756, 1.74644, 1.34941
Dipole moment mu (Debye): 2.2554
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 937.5812
Zero-point vibrational energy (Hartree): 0.112619
Internal energy at 0 K (Hartree): -494.906684
Internal energy at 298.15 K (Hartree): -494.899213
Enthalpy at 298.15 K (Hartree): -494.898269
Free energy at 298.15 K (Hartree): -494.938289
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1514.0976408301
Atomization energy at 298.15 K (kcal/mol): -1522.740949796
Atomization enthalpy at 298.15 K (kcal/mol): -1531.0378737941
Atomization free energy at 298.15 K (kcal/mol): -1410.649017126