Molecule SMILES: O=C1C=CC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.22314, 1.68825, 1.35271
Dipole moment mu (Debye): 3.3634
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 957.6749
Zero-point vibrational energy (Hartree): 0.138011
Internal energy at 0 K (Hartree): -384.636502
Internal energy at 298.15 K (Hartree): -384.630016
Enthalpy at 298.15 K (Hartree): -384.629072
Free energy at 298.15 K (Hartree): -384.667171
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1754.2409425671
Atomization energy at 298.15 K (kcal/mol): -1765.2813359131
Atomization enthalpy at 298.15 K (kcal/mol): -1774.764251921
Atomization free energy at 298.15 K (kcal/mol): -1637.602079683