Molecule SMILES: C1C2C=CC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.56723, 1.91946, 1.4404
Dipole moment mu (Debye): 0.3917
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 992.8711
Zero-point vibrational energy (Hartree): 0.186752
Internal energy at 0 K (Hartree): -349.939378
Internal energy at 298.15 K (Hartree): -349.932442
Enthalpy at 298.15 K (Hartree): -349.931498
Free energy at 298.15 K (Hartree): -349.970156
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -2080.288971386
Atomization energy at 298.15 K (kcal/mol): -2094.6018241671
Atomization enthalpy at 298.15 K (kcal/mol): -2106.456724195
Atomization free energy at 298.15 K (kcal/mol): -1937.232607111