Molecule SMILES: OC12CC1CC1CC2C1
Rotational constants A, B, C (GHz): 2.64429, 1.75016, 1.47426
Dipole moment mu (Debye): 1.2045
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 995.3155
Zero-point vibrational energy (Hartree): 0.185325
Internal energy at 0 K (Hartree): -387.072764
Internal energy at 298.15 K (Hartree): -387.065434
Enthalpy at 298.15 K (Hartree): -387.064489
Free energy at 298.15 K (Hartree): -387.103805
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -2027.3140340971
Atomization energy at 298.15 K (kcal/mol): -2041.379020823
Atomization enthalpy at 298.15 K (kcal/mol): -2053.233293342
Atomization free energy at 298.15 K (kcal/mol): -1884.166681017