Molecule SMILES: CC1OC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.49281, 1.85432, 1.33352
Dipole moment mu (Debye): 4.2949
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 982.5921
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -458.983129
Internal energy at 298.15 K (Hartree): -458.975761
Enthalpy at 298.15 K (Hartree): -458.974817
Free energy at 298.15 K (Hartree): -459.014887
Heat capacity at 298.15 K (cal/mol K): 28.695
Atomization energy at 0 K (kcal/mol): -1698.4007991841
Atomization energy at 298.15 K (kcal/mol): -1708.886474574
Atomization enthalpy at 298.15 K (kcal/mol): -1718.369390582
Atomization free energy at 298.15 K (kcal/mol): -1581.933246257