Molecule SMILES: CC1=CC2C=CC3C2C13
Rotational constants A, B, C (GHz): 3.0411, 1.677, 1.49713
Dipole moment mu (Debye): 0.3781
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 976.133
Zero-point vibrational energy (Hartree): 0.161556
Internal energy at 0 K (Hartree): -348.758909
Internal energy at 298.15 K (Hartree): -348.751889
Enthalpy at 298.15 K (Hartree): -348.750945
Free energy at 298.15 K (Hartree): -348.789907
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1967.3856695791
Atomization energy at 298.15 K (kcal/mol): -1979.8687061161
Atomization enthalpy at 298.15 K (kcal/mol): -1990.537614134
Atomization free energy at 298.15 K (kcal/mol): -1837.8383190561