Molecule SMILES: CC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.50651, 2.40957, 1.92347
Dipole moment mu (Debye): 1.6249
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 770.055
Zero-point vibrational energy (Hartree): 0.15615
Internal energy at 0 K (Hartree): -347.760952
Internal energy at 298.15 K (Hartree): -347.754752
Enthalpy at 298.15 K (Hartree): -347.753808
Free energy at 298.15 K (Hartree): -347.790921
Heat capacity at 298.15 K (cal/mol K): 25.785
Atomization energy at 0 K (kcal/mol): -1735.839868651
Atomization energy at 298.15 K (kcal/mol): -1747.9476548061
Atomization enthalpy at 298.15 K (kcal/mol): -1758.024194328
Atomization free energy at 298.15 K (kcal/mol): -1614.5179061001