Molecule SMILES: CC1C=CC2CCCC12
Rotational constants A, B, C (GHz): 2.47131, 1.67357, 1.23319
Dipole moment mu (Debye): 0.1763
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1124.3829
Zero-point vibrational energy (Hartree): 0.209302
Internal energy at 0 K (Hartree): -351.189494
Internal energy at 298.15 K (Hartree): -351.181487
Enthalpy at 298.15 K (Hartree): -351.180543
Free energy at 298.15 K (Hartree): -351.222044
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -2236.8963925161
Atomization energy at 298.15 K (kcal/mol): -2252.3142886461
Atomization enthalpy at 298.15 K (kcal/mol): -2265.355180684
Atomization free energy at 298.15 K (kcal/mol): -2081.581012417