Molecule SMILES: CC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.59912, 2.32356, 1.81503
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 793.5317
Zero-point vibrational energy (Hartree): 0.155327
Internal energy at 0 K (Hartree): -347.777342
Internal energy at 298.15 K (Hartree): -347.770741
Enthalpy at 298.15 K (Hartree): -347.769797
Free energy at 298.15 K (Hartree): -347.807598
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1746.124741161
Atomization energy at 298.15 K (kcal/mol): -1757.9808962071
Atomization enthalpy at 298.15 K (kcal/mol): -1768.057435729
Atomization free energy at 298.15 K (kcal/mol): -1624.982873693