Molecule SMILES: O=C1C=CC23CC12CO3
Rotational constants A, B, C (GHz): 2.98594, 1.78746, 1.47653
Dipole moment mu (Debye): 2.1132
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 896.6896
Zero-point vibrational energy (Hartree): 0.11363
Internal energy at 0 K (Hartree): -420.586034
Internal energy at 298.15 K (Hartree): -420.579379
Enthalpy at 298.15 K (Hartree): -420.578435
Free energy at 298.15 K (Hartree): -420.616961
Heat capacity at 298.15 K (cal/mol K): 26.443
Atomization energy at 0 K (kcal/mol): -1586.2385855061
Atomization energy at 298.15 K (kcal/mol): -1595.3951968341
Atomization enthalpy at 298.15 K (kcal/mol): -1603.692120832
Atomization free energy at 298.15 K (kcal/mol): -1482.876558044