Molecule SMILES: O=C1C=CC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.35381, 1.73504, 1.38579
Dipole moment mu (Debye): 3.6019
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 912.1771
Zero-point vibrational energy (Hartree): 0.113149
Internal energy at 0 K (Hartree): -420.551688
Internal energy at 298.15 K (Hartree): -420.545271
Enthalpy at 298.15 K (Hartree): -420.544327
Free energy at 298.15 K (Hartree): -420.582336
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1564.6861613921
Atomization energy at 298.15 K (kcal/mol): -1573.9921198621
Atomization enthalpy at 298.15 K (kcal/mol): -1582.28904386
Atomization free energy at 298.15 K (kcal/mol): -1461.149058919