Molecule SMILES: C1C=C2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.90486, 2.69708, 2.01612
Dipole moment mu (Debye): 0.6229
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 704.6801
Zero-point vibrational energy (Hartree): 0.132846
Internal energy at 0 K (Hartree): -309.401974
Internal energy at 298.15 K (Hartree): -309.396322
Enthalpy at 298.15 K (Hartree): -309.395378
Free energy at 298.15 K (Hartree): -309.431222
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1647.596415526
Atomization energy at 298.15 K (kcal/mol): -1658.2715986341
Atomization enthalpy at 298.15 K (kcal/mol): -1667.162146146
Atomization free energy at 298.15 K (kcal/mol): -1539.44900443