Molecule SMILES: O=C1C2CC3C=CC2C13
Rotational constants A, B, C (GHz): 3.80898, 1.60219, 1.51063
Dipole moment mu (Debye): 3.0562
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 906.3939
Zero-point vibrational energy (Hartree): 0.139273
Internal energy at 0 K (Hartree): -384.692928
Internal energy at 298.15 K (Hartree): -384.68677
Enthalpy at 298.15 K (Hartree): -384.685826
Free energy at 298.15 K (Hartree): -384.723185
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1789.648765401
Atomization energy at 298.15 K (kcal/mol): -1800.8949816991
Atomization enthalpy at 298.15 K (kcal/mol): -1810.377897707
Atomization free energy at 298.15 K (kcal/mol): -1672.751368809