Molecule SMILES: CC1CC11CCCO1
Rotational constants A, B, C (GHz): 4.05555, 1.53871, 1.34159
Dipole moment mu (Debye): 1.3289
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1009.884
Zero-point vibrational energy (Hartree): 0.177716
Internal energy at 0 K (Hartree): -349.002372
Internal energy at 298.15 K (Hartree): -348.994363
Enthalpy at 298.15 K (Hartree): -348.993419
Free energy at 298.15 K (Hartree): -349.035273
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1886.990471517
Atomization energy at 298.15 K (kcal/mol): -1899.7401993791
Atomization enthalpy at 298.15 K (kcal/mol): -1911.002730911
Atomization free energy at 298.15 K (kcal/mol): -1754.1374035821