Molecule SMILES: CCC1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.2266, 1.57764, 1.38146
Dipole moment mu (Debye): 1.4289
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1012.6038
Zero-point vibrational energy (Hartree): 0.177186
Internal energy at 0 K (Hartree): -348.974206
Internal energy at 298.15 K (Hartree): -348.96593
Enthalpy at 298.15 K (Hartree): -348.964986
Free energy at 298.15 K (Hartree): -349.006818
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1869.316053023
Atomization energy at 298.15 K (kcal/mol): -1881.8982359821
Atomization enthalpy at 298.15 K (kcal/mol): -1893.160767514
Atomization free energy at 298.15 K (kcal/mol): -1736.2816349871