Molecule SMILES: CC12CCCC1CCO2
Rotational constants A, B, C (GHz): 2.21785, 1.77716, 1.3796
Dipole moment mu (Debye): 1.3051
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1084.4959
Zero-point vibrational energy (Hartree): 0.20857
Internal energy at 0 K (Hartree): -388.327477
Internal energy at 298.15 K (Hartree): -388.319329
Enthalpy at 298.15 K (Hartree): -388.318385
Free energy at 298.15 K (Hartree): -388.359772
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -2186.8061141001
Atomization energy at 298.15 K (kcal/mol): -2202.1349039521
Atomization enthalpy at 298.15 K (kcal/mol): -2215.17579599
Atomization free energy at 298.15 K (kcal/mol): -2031.0746955341