Molecule SMILES: COC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.68907, 1.61032, 1.18292
Dipole moment mu (Debye): 2.5806
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1048.5165
Zero-point vibrational energy (Hartree): 0.133421
Internal energy at 0 K (Hartree): -458.877947
Internal energy at 298.15 K (Hartree): -458.869533
Enthalpy at 298.15 K (Hartree): -458.868589
Free energy at 298.15 K (Hartree): -458.911174
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1632.3981475461
Atomization energy at 298.15 K (kcal/mol): -1642.227448522
Atomization enthalpy at 298.15 K (kcal/mol): -1651.71036453
Atomization free energy at 298.15 K (kcal/mol): -1516.85240534