Molecule SMILES: COC1CCCCC1C
Rotational constants A, B, C (GHz): 1.91773, 1.5699, 1.04495
Dipole moment mu (Debye): 0.9836
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1301.9611
Zero-point vibrational energy (Hartree): 0.230171
Internal energy at 0 K (Hartree): -389.513372
Internal energy at 298.15 K (Hartree): -389.503651
Enthalpy at 298.15 K (Hartree): -389.502707
Free energy at 298.15 K (Hartree): -389.547642
Heat capacity at 298.15 K (cal/mol K): 37.399
Atomization energy at 0 K (kcal/mol): -2303.1142797411
Atomization energy at 298.15 K (kcal/mol): -2319.2331034241
Atomization enthalpy at 298.15 K (kcal/mol): -2333.459987472
Atomization free energy at 298.15 K (kcal/mol): -2135.2512296781