Molecule SMILES: C1C2CC3CC(C=C3)C12
Rotational constants A, B, C (GHz): 2.57365, 1.95405, 1.68163
Dipole moment mu (Debye): 0.1583
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 936.5585
Zero-point vibrational energy (Hartree): 0.187408
Internal energy at 0 K (Hartree): -349.957871
Internal energy at 298.15 K (Hartree): -349.951215
Enthalpy at 298.15 K (Hartree): -349.950271
Free energy at 298.15 K (Hartree): -349.988325
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -2091.8934953231
Atomization energy at 298.15 K (kcal/mol): -2106.3820506241
Atomization enthalpy at 298.15 K (kcal/mol): -2118.236950652
Atomization free energy at 298.15 K (kcal/mol): -1948.633818132