Molecule SMILES: CC1C(O)C2C(O)C12C
Rotational constants A, B, C (GHz): 2.12505, 1.56417, 1.37951
Dipole moment mu (Debye): 2.6413
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1100.936
Zero-point vibrational energy (Hartree): 0.181528
Internal energy at 0 K (Hartree): -424.199857
Internal energy at 298.15 K (Hartree): -424.190499
Enthalpy at 298.15 K (Hartree): -424.189555
Free energy at 298.15 K (Hartree): -424.233004
Heat capacity at 298.15 K (cal/mol K): 36.523
Atomization energy at 0 K (kcal/mol): -1970.3901826711
Atomization energy at 298.15 K (kcal/mol): -1983.181953636
Atomization enthalpy at 298.15 K (kcal/mol): -1995.036853664
Atomization free energy at 298.15 K (kcal/mol): -1828.308339873