Molecule SMILES: CC12CC3C1OCC3O2
Rotational constants A, B, C (GHz): 2.88601, 1.81558, 1.6567
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 921.5672
Zero-point vibrational energy (Hartree): 0.161313
Internal energy at 0 K (Hartree): -423.015486
Internal energy at 298.15 K (Hartree): -423.008594
Enthalpy at 298.15 K (Hartree): -423.00765
Free energy at 298.15 K (Hartree): -423.046301
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1855.0383407461
Atomization energy at 298.15 K (kcal/mol): -1867.6004434171
Atomization enthalpy at 298.15 K (kcal/mol): -1878.2693514351
Atomization free energy at 298.15 K (kcal/mol): -1724.8641087321