Molecule SMILES: O=C1C=CC2CC3C2C13
Rotational constants A, B, C (GHz): 2.94372, 1.82496, 1.37952
Dipole moment mu (Debye): 3.9064
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 943.1762
Zero-point vibrational energy (Hartree): 0.138956
Internal energy at 0 K (Hartree): -384.692634
Internal energy at 298.15 K (Hartree): -384.686108
Enthalpy at 298.15 K (Hartree): -384.685164
Free energy at 298.15 K (Hartree): -384.723392
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1789.464277755
Atomization energy at 298.15 K (kcal/mol): -1800.479570741
Atomization enthalpy at 298.15 K (kcal/mol): -1809.962486749
Atomization free energy at 298.15 K (kcal/mol): -1672.8812631721