Molecule SMILES: C1C2CC3CCC3=CC12
Rotational constants A, B, C (GHz): 3.46963, 1.41608, 1.12574
Dipole moment mu (Debye): 0.3458
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1136.8964
Zero-point vibrational energy (Hartree): 0.185672
Internal energy at 0 K (Hartree): -349.94389
Internal energy at 298.15 K (Hartree): -349.936523
Enthalpy at 298.15 K (Hartree): -349.935579
Free energy at 298.15 K (Hartree): -349.975478
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -2083.1202919941
Atomization energy at 298.15 K (kcal/mol): -2097.1626883961
Atomization enthalpy at 298.15 K (kcal/mol): -2109.017588424
Atomization free energy at 298.15 K (kcal/mol): -1940.5722100091