Molecule SMILES: CC12C=CC3=CCC1C23
Rotational constants A, B, C (GHz): 2.84912, 1.96162, 1.38445
Dipole moment mu (Debye): 0.6614
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 971.7818
Zero-point vibrational energy (Hartree): 0.160264
Internal energy at 0 K (Hartree): -348.694468
Internal energy at 298.15 K (Hartree): -348.687213
Enthalpy at 298.15 K (Hartree): -348.686269
Free energy at 298.15 K (Hartree): -348.7255
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1926.94836211
Atomization energy at 298.15 K (kcal/mol): -1939.2839340321
Atomization enthalpy at 298.15 K (kcal/mol): -1949.95284205
Atomization free energy at 298.15 K (kcal/mol): -1797.4223468931