Molecule SMILES: COC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.12039, 1.45447, 1.33046
Dipole moment mu (Debye): 1.029
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1073.1961
Zero-point vibrational energy (Hartree): 0.184203
Internal energy at 0 K (Hartree): -387.040674
Internal energy at 298.15 K (Hartree): -387.032898
Enthalpy at 298.15 K (Hartree): -387.031953
Free energy at 298.15 K (Hartree): -387.072984
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -2007.1772702871
Atomization energy at 298.15 K (kcal/mol): -2020.962387999
Atomization enthalpy at 298.15 K (kcal/mol): -2032.816660518
Atomization free energy at 298.15 K (kcal/mol): -1864.8262261281