Molecule SMILES: OC1C2C3CC2(O3)C1=O
Rotational constants A, B, C (GHz): 2.69175, 1.72522, 1.30586
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 955.5893
Zero-point vibrational energy (Hartree): 0.110576
Internal energy at 0 K (Hartree): -457.612106
Internal energy at 298.15 K (Hartree): -457.604636
Enthalpy at 298.15 K (Hartree): -457.603692
Free energy at 298.15 K (Hartree): -457.644021
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1465.9231473911
Atomization energy at 298.15 K (kcal/mol): -1474.5677113751
Atomization enthalpy at 298.15 K (kcal/mol): -1482.864635373
Atomization free energy at 298.15 K (kcal/mol): -1362.925075149