Molecule SMILES: C1C2C=CC3C4CC23C14
Rotational constants A, B, C (GHz): 2.452, 1.76011, 1.52825
Dipole moment mu (Debye): 0.5027
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 990.1641
Zero-point vibrational energy (Hartree): 0.161866
Internal energy at 0 K (Hartree): -348.745579
Internal energy at 298.15 K (Hartree): -348.738314
Enthalpy at 298.15 K (Hartree): -348.73737
Free energy at 298.15 K (Hartree): -348.776888
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1959.0209746091
Atomization energy at 298.15 K (kcal/mol): -1971.3502714411
Atomization enthalpy at 298.15 K (kcal/mol): -1982.019179459
Atomization free energy at 298.15 K (kcal/mol): -1829.668779385