Molecule SMILES: C1CC2OC3C(O2)C3O1
Rotational constants A, B, C (GHz): 2.53686, 2.22694, 1.71498
Dipole moment mu (Debye): 0.7231
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 849.5759
Zero-point vibrational energy (Hartree): 0.138823
Internal energy at 0 K (Hartree): -458.933468
Internal energy at 298.15 K (Hartree): -458.927115
Enthalpy at 298.15 K (Hartree): -458.926171
Free energy at 298.15 K (Hartree): -458.963972
Heat capacity at 298.15 K (cal/mol K): 26.248
Atomization energy at 0 K (kcal/mol): -1667.2380747351
Atomization energy at 298.15 K (kcal/mol): -1678.36067176
Atomization enthalpy at 298.15 K (kcal/mol): -1687.843587768
Atomization free energy at 298.15 K (kcal/mol): -1549.9836255221