Molecule SMILES: C1CC12CCO2
Rotational constants A, B, C (GHz): 7.74808, 3.11668, 2.80799
Dipole moment mu (Debye): 1.6374
Isotropic polarizability alpha (Bohr^3): 53.44
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 524.6466
Zero-point vibrational energy (Hartree): 0.119866
Internal energy at 0 K (Hartree): -270.394284
Internal energy at 298.15 K (Hartree): -270.388609
Enthalpy at 298.15 K (Hartree): -270.387665
Free energy at 298.15 K (Hartree): -270.423475
Heat capacity at 298.15 K (cal/mol K): 20.986
Atomization energy at 0 K (kcal/mol): -1313.7911204491
Atomization energy at 298.15 K (kcal/mol): -1322.672882835
Atomization enthalpy at 298.15 K (kcal/mol): -1330.378693355
Atomization free energy at 298.15 K (kcal/mol): -1223.606154478