Molecule SMILES: CC1C=CC2CC3C2C13
Rotational constants A, B, C (GHz): 2.57139, 1.83206, 1.44811
Dipole moment mu (Debye): 0.3332
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1009.1865
Zero-point vibrational energy (Hartree): 0.185494
Internal energy at 0 K (Hartree): -349.939629
Internal energy at 298.15 K (Hartree): -349.932222
Enthalpy at 298.15 K (Hartree): -349.931277
Free energy at 298.15 K (Hartree): -349.971051
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -2080.4464761451
Atomization energy at 298.15 K (kcal/mol): -2094.4637721871
Atomization enthalpy at 298.15 K (kcal/mol): -2106.318044706
Atomization free energy at 298.15 K (kcal/mol): -1937.794227666