Molecule SMILES: CC12C3CC1OC2CC3
Rotational constants A, B, C (GHz): 2.15788, 1.84847, 1.7867
Dipole moment mu (Debye): 1.8126
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 977.9029
Zero-point vibrational energy (Hartree): 0.184476
Internal energy at 0 K (Hartree): -387.082999
Internal energy at 298.15 K (Hartree): -387.075279
Enthalpy at 298.15 K (Hartree): -387.074335
Free energy at 298.15 K (Hartree): -387.11517
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -2033.736588712
Atomization energy at 298.15 K (kcal/mol): -2047.5568469281
Atomization enthalpy at 298.15 K (kcal/mol): -2059.411746956
Atomization free energy at 298.15 K (kcal/mol): -1891.298320802