Molecule SMILES: COC1C2CC2C1CO
Rotational constants A, B, C (GHz): 2.11505, 1.56148, 1.05008
Dipole moment mu (Debye): 0.9764
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1208.286
Zero-point vibrational energy (Hartree): 0.182035
Internal energy at 0 K (Hartree): -424.17704
Internal energy at 298.15 K (Hartree): -424.167736
Enthalpy at 298.15 K (Hartree): -424.166792
Free energy at 298.15 K (Hartree): -424.211039
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1956.072309818
Atomization energy at 298.15 K (kcal/mol): -1968.8979662691
Atomization enthalpy at 298.15 K (kcal/mol): -1980.752866297
Atomization free energy at 298.15 K (kcal/mol): -1814.5251046881