Molecule SMILES: OC12CCCC1C=CC2
Rotational constants A, B, C (GHz): 2.17215, 1.86108, 1.43111
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1031.5879
Zero-point vibrational energy (Hartree): 0.184765
Internal energy at 0 K (Hartree): -387.120294
Internal energy at 298.15 K (Hartree): -387.112391
Enthalpy at 298.15 K (Hartree): -387.111446
Free energy at 298.15 K (Hartree): -387.152564
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -2057.1395368671
Atomization energy at 298.15 K (kcal/mol): -2070.844960936
Atomization enthalpy at 298.15 K (kcal/mol): -2082.699233455
Atomization free energy at 298.15 K (kcal/mol): -1914.7633923481