Molecule SMILES: CC1(CCCCCO1)C
Rotational constants A, B, C (GHz): 2.4381, 1.34663, 1.11976
Dipole moment mu (Debye): 1.0774
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1264.7108
Zero-point vibrational energy (Hartree): 0.229579
Internal energy at 0 K (Hartree): -389.512944
Internal energy at 298.15 K (Hartree): -389.503442
Enthalpy at 298.15 K (Hartree): -389.502498
Free energy at 298.15 K (Hartree): -389.546295
Heat capacity at 298.15 K (cal/mol K): 38.092
Atomization energy at 0 K (kcal/mol): -2302.8457058891
Atomization energy at 298.15 K (kcal/mol): -2319.1019540431
Atomization enthalpy at 298.15 K (kcal/mol): -2333.328838091
Atomization free energy at 298.15 K (kcal/mol): -2134.4059750551