Molecule SMILES: C1=CC23C=CC4C2C1C34
Rotational constants A, B, C (GHz): 4.02177, 1.99102, 1.57876
Dipole moment mu (Debye): 0.1046
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 843.4035
Zero-point vibrational energy (Hartree): 0.138476
Internal energy at 0 K (Hartree): -347.4802
Internal energy at 298.15 K (Hartree): -347.474535
Enthalpy at 298.15 K (Hartree): -347.47359
Free energy at 298.15 K (Hartree): -347.509641
Heat capacity at 298.15 K (cal/mol K): 25.705
Atomization energy at 0 K (kcal/mol): -1792.8358836121
Atomization energy at 298.15 K (kcal/mol): -1804.3920893561
Atomization enthalpy at 298.15 K (kcal/mol): -1813.874377855
Atomization free energy at 298.15 K (kcal/mol): -1675.682463348