Molecule SMILES: CC12CC3=CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.04614, 2.10498, 1.632
Dipole moment mu (Debye): 1.5021
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 884.6894
Zero-point vibrational energy (Hartree): 0.160578
Internal energy at 0 K (Hartree): -348.65799
Internal energy at 298.15 K (Hartree): -348.651318
Enthalpy at 298.15 K (Hartree): -348.650374
Free energy at 298.15 K (Hartree): -348.68833
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1904.058088808
Atomization energy at 298.15 K (kcal/mol): -1916.7594984771
Atomization enthalpy at 298.15 K (kcal/mol): -1927.428406495
Atomization free energy at 298.15 K (kcal/mol): -1774.0978373631