Molecule SMILES: COC1C2C(=O)CC12O
Rotational constants A, B, C (GHz): 1.99043, 1.69221, 1.09592
Dipole moment mu (Debye): 3.5177
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1128.0214
Zero-point vibrational energy (Hartree): 0.133097
Internal energy at 0 K (Hartree): -458.931756
Internal energy at 298.15 K (Hartree): -458.922743
Enthalpy at 298.15 K (Hartree): -458.921799
Free energy at 298.15 K (Hartree): -458.965742
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1666.1637793271
Atomization energy at 298.15 K (kcal/mol): -1675.617202412
Atomization enthalpy at 298.15 K (kcal/mol): -1685.10011842
Atomization free energy at 298.15 K (kcal/mol): -1551.094316452