Molecule SMILES: COC1CCC11CCC1
Rotational constants A, B, C (GHz): 2.38163, 1.38329, 1.05255
Dipole moment mu (Debye): 1.0112
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1267.833
Zero-point vibrational energy (Hartree): 0.205587
Internal energy at 0 K (Hartree): -388.262151
Internal energy at 298.15 K (Hartree): -388.252858
Enthalpy at 298.15 K (Hartree): -388.251913
Free energy at 298.15 K (Hartree): -388.296405
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -2145.8134611661
Atomization energy at 298.15 K (kcal/mol): -2160.423753213
Atomization enthalpy at 298.15 K (kcal/mol): -2173.464017742
Atomization free energy at 298.15 K (kcal/mol): -1991.311332731