Molecule SMILES: C1C2CC3CC3C=CC12
Rotational constants A, B, C (GHz): 3.01356, 1.54921, 1.15713
Dipole moment mu (Debye): 0.3704
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1110.2454
Zero-point vibrational energy (Hartree): 0.185828
Internal energy at 0 K (Hartree): -349.940561
Internal energy at 298.15 K (Hartree): -349.933197
Enthalpy at 298.15 K (Hartree): -349.932253
Free energy at 298.15 K (Hartree): -349.971897
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -2081.031314533
Atomization energy at 298.15 K (kcal/mol): -2095.0755934621
Atomization enthalpy at 298.15 K (kcal/mol): -2106.93049349
Atomization free energy at 298.15 K (kcal/mol): -1938.3251002801