Molecule SMILES: COC1CC1C
Rotational constants A, B, C (GHz): 6.71147, 2.48794, 2.11039
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 57.42
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 657.4178
Zero-point vibrational energy (Hartree): 0.141831
Internal energy at 0 K (Hartree): -271.608843
Internal energy at 298.15 K (Hartree): -271.601738
Enthalpy at 298.15 K (Hartree): -271.600794
Free energy at 298.15 K (Hartree): -271.639467
Heat capacity at 298.15 K (cal/mol K): 25.184
Atomization energy at 0 K (kcal/mol): -1448.086204066
Atomization energy at 298.15 K (kcal/mol): -1457.84773407
Atomization enthalpy at 298.15 K (kcal/mol): -1466.7395366
Atomization free energy at 298.15 K (kcal/mol): -1345.42949672