Molecule SMILES: CC1CC11CCCCO1
Rotational constants A, B, C (GHz): 3.199, 1.20259, 1.03326
Dipole moment mu (Debye): 1.1345
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1279.1861
Zero-point vibrational energy (Hartree): 0.207066
Internal energy at 0 K (Hartree): -388.296923
Internal energy at 298.15 K (Hartree): -388.288178
Enthalpy at 298.15 K (Hartree): -388.287234
Free energy at 298.15 K (Hartree): -388.329853
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -2167.6332041141
Atomization energy at 298.15 K (kcal/mol): -2182.5873710931
Atomization enthalpy at 298.15 K (kcal/mol): -2195.628263131
Atomization free energy at 298.15 K (kcal/mol): -2012.3002537631