Molecule SMILES: CC1C2CCC(O)CC12
Rotational constants A, B, C (GHz): 2.59461, 1.2501, 1.12944
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1232.0573
Zero-point vibrational energy (Hartree): 0.207664
Internal energy at 0 K (Hartree): -388.293968
Internal energy at 298.15 K (Hartree): -388.284976
Enthalpy at 298.15 K (Hartree): -388.284032
Free energy at 298.15 K (Hartree): -388.327264
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -2165.7789150191
Atomization energy at 298.15 K (kcal/mol): -2180.5780872751
Atomization enthalpy at 298.15 K (kcal/mol): -2193.618979313
Atomization free energy at 298.15 K (kcal/mol): -2010.6756329621