Molecule SMILES: O=C1C=CC23CC12CC3
Rotational constants A, B, C (GHz): 2.83017, 1.80595, 1.44331
Dipole moment mu (Debye): 3.4598
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 941.2934
Zero-point vibrational energy (Hartree): 0.13786
Internal energy at 0 K (Hartree): -384.678204
Internal energy at 298.15 K (Hartree): -384.671287
Enthalpy at 298.15 K (Hartree): -384.670343
Free energy at 298.15 K (Hartree): -384.709299
Heat capacity at 298.15 K (cal/mol K): 27.984
Atomization energy at 0 K (kcal/mol): -1780.409322885
Atomization energy at 298.15 K (kcal/mol): -1791.179259852
Atomization enthalpy at 298.15 K (kcal/mol): -1800.66217586
Atomization free energy at 298.15 K (kcal/mol): -1664.0377788351