Molecule SMILES: C1=CC2C3C4C1C4C23
Rotational constants A, B, C (GHz): 3.58194, 3.14653, 2.19378
Dipole moment mu (Debye): 0.6053
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 669.1956
Zero-point vibrational energy (Hartree): 0.133577
Internal energy at 0 K (Hartree): -309.418719
Internal energy at 298.15 K (Hartree): -309.413466
Enthalpy at 298.15 K (Hartree): -309.412522
Free energy at 298.15 K (Hartree): -309.447514
Heat capacity at 298.15 K (cal/mol K): 23.36
Atomization energy at 0 K (kcal/mol): -1658.104053731
Atomization energy at 298.15 K (kcal/mol): -1669.0296129301
Atomization enthalpy at 298.15 K (kcal/mol): -1677.920160442
Atomization free energy at 298.15 K (kcal/mol): -1549.6723810581