Molecule SMILES: C1CC2(O1)C1CCCC21
Rotational constants A, B, C (GHz): 3.40633, 1.25443, 1.23478
Dipole moment mu (Debye): 1.6533
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1138.3683
Zero-point vibrational energy (Hartree): 0.184781
Internal energy at 0 K (Hartree): -387.071567
Internal energy at 298.15 K (Hartree): -387.063761
Enthalpy at 298.15 K (Hartree): -387.062817
Free energy at 298.15 K (Hartree): -387.103943
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -2026.5629058241
Atomization energy at 298.15 K (kcal/mol): -2040.329198266
Atomization enthalpy at 298.15 K (kcal/mol): -2052.184098294
Atomization free energy at 298.15 K (kcal/mol): -1884.253277259