Molecule SMILES: O=C1CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.14807, 1.45132, 1.36395
Dipole moment mu (Debye): 3.0354
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 962.1751
Zero-point vibrational energy (Hartree): 0.13848
Internal energy at 0 K (Hartree): -384.685829
Internal energy at 298.15 K (Hartree): -384.679524
Enthalpy at 298.15 K (Hartree): -384.67858
Free energy at 298.15 K (Hartree): -384.716303
Heat capacity at 298.15 K (cal/mol K): 26.622
Atomization energy at 0 K (kcal/mol): -1785.1940790101
Atomization energy at 298.15 K (kcal/mol): -1796.348051485
Atomization enthalpy at 298.15 K (kcal/mol): -1805.830967493
Atomization free energy at 298.15 K (kcal/mol): -1668.432851871