Molecule SMILES: O=C1C2C3CC4C(C23)C14
Rotational constants A, B, C (GHz): 2.92338, 1.94415, 1.6886
Dipole moment mu (Debye): 3.634
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 862.7824
Zero-point vibrational energy (Hartree): 0.139836
Internal energy at 0 K (Hartree): -384.715194
Internal energy at 298.15 K (Hartree): -384.709224
Enthalpy at 298.15 K (Hartree): -384.70828
Free energy at 298.15 K (Hartree): -384.745327
Heat capacity at 298.15 K (cal/mol K): 25.614
Atomization energy at 0 K (kcal/mol): -1803.620880795
Atomization energy at 298.15 K (kcal/mol): -1814.9850687851
Atomization enthalpy at 298.15 K (kcal/mol): -1824.467984793
Atomization free energy at 298.15 K (kcal/mol): -1686.645673087