Molecule SMILES: OC12CC1CC1CCC21
Rotational constants A, B, C (GHz): 2.60545, 1.6719, 1.33056
Dipole moment mu (Debye): 1.5418
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1047.564
Zero-point vibrational energy (Hartree): 0.184538
Internal energy at 0 K (Hartree): -387.074245
Internal energy at 298.15 K (Hartree): -387.066553
Enthalpy at 298.15 K (Hartree): -387.065608
Free energy at 298.15 K (Hartree): -387.105903
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -2028.2433749261
Atomization energy at 298.15 K (kcal/mol): -2042.081203394
Atomization enthalpy at 298.15 K (kcal/mol): -2053.935475913
Atomization free energy at 298.15 K (kcal/mol): -1885.4831948991