Molecule SMILES: CC12C=CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.57191, 2.0466, 1.67496
Dipole moment mu (Debye): 0.153
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 914.9381
Zero-point vibrational energy (Hartree): 0.161132
Internal energy at 0 K (Hartree): -348.756465
Internal energy at 298.15 K (Hartree): -348.749497
Enthalpy at 298.15 K (Hartree): -348.748553
Free energy at 298.15 K (Hartree): -348.787106
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1965.852037583
Atomization energy at 298.15 K (kcal/mol): -1978.3677045881
Atomization enthalpy at 298.15 K (kcal/mol): -1989.036612606
Atomization free energy at 298.15 K (kcal/mol): -1836.0806663471