Molecule SMILES: C1C2C=C3C=CCC3C12
Rotational constants A, B, C (GHz): 3.55188, 1.59203, 1.26543
Dipole moment mu (Debye): 0.3958
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1018.7772
Zero-point vibrational energy (Hartree): 0.16282
Internal energy at 0 K (Hartree): -348.761928
Internal energy at 298.15 K (Hartree): -348.755276
Enthalpy at 298.15 K (Hartree): -348.754332
Free energy at 298.15 K (Hartree): -348.792642
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1969.2801192501
Atomization energy at 298.15 K (kcal/mol): -1981.9940790991
Atomization enthalpy at 298.15 K (kcal/mol): -1992.662987117
Atomization free energy at 298.15 K (kcal/mol): -1839.5545561711