Molecule SMILES: O=C1C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.17517, 2.14686, 2.05142
Dipole moment mu (Debye): 3.1176
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 683.2132
Zero-point vibrational energy (Hartree): 0.108891
Internal energy at 0 K (Hartree): -345.339018
Internal energy at 298.15 K (Hartree): -345.333727
Enthalpy at 298.15 K (Hartree): -345.332783
Free energy at 298.15 K (Hartree): -345.36825
Heat capacity at 298.15 K (cal/mol K): 21.915
Atomization energy at 0 K (kcal/mol): -1471.757726073
Atomization energy at 298.15 K (kcal/mol): -1480.8817069331
Atomization enthalpy at 298.15 K (kcal/mol): -1488.586262435
Atomization free energy at 298.15 K (kcal/mol): -1376.715212933