Molecule SMILES: COC1C2CC2C1C
Rotational constants A, B, C (GHz): 3.16522, 1.81653, 1.41373
Dipole moment mu (Debye): 1.0878
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 971.2043
Zero-point vibrational energy (Hartree): 0.176585
Internal energy at 0 K (Hartree): -348.966458
Internal energy at 298.15 K (Hartree): -348.958048
Enthalpy at 298.15 K (Hartree): -348.957103
Free energy at 298.15 K (Hartree): -348.999168
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1864.454113291
Atomization energy at 298.15 K (kcal/mol): -1876.952210044
Atomization enthalpy at 298.15 K (kcal/mol): -1888.214114067
Atomization free energy at 298.15 K (kcal/mol): -1731.481191137