Molecule SMILES: CCC1CC11CCO1
Rotational constants A, B, C (GHz): 4.98574, 1.16842, 1.09353
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1176.1384
Zero-point vibrational energy (Hartree): 0.176333
Internal energy at 0 K (Hartree): -348.974515
Internal energy at 298.15 K (Hartree): -348.966017
Enthalpy at 298.15 K (Hartree): -348.965073
Free energy at 298.15 K (Hartree): -349.007864
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1869.509953304
Atomization energy at 298.15 K (kcal/mol): -1881.9528292651
Atomization enthalpy at 298.15 K (kcal/mol): -1893.215360797
Atomization free energy at 298.15 K (kcal/mol): -1736.938009401