Molecule SMILES: O=CC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.34151, 1.81174, 1.16431
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1013.1597
Zero-point vibrational energy (Hartree): 0.110048
Internal energy at 0 K (Hartree): -457.692353
Internal energy at 298.15 K (Hartree): -457.684415
Enthalpy at 298.15 K (Hartree): -457.683471
Free energy at 298.15 K (Hartree): -457.725522
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1516.2788621141
Atomization energy at 298.15 K (kcal/mol): -1524.629751886
Atomization enthalpy at 298.15 K (kcal/mol): -1532.9266758841
Atomization free energy at 298.15 K (kcal/mol): -1414.067686158