Molecule SMILES: CC12CCC(O1)C2O
Rotational constants A, B, C (GHz): 2.9176, 2.39109, 1.73367
Dipole moment mu (Debye): 1.385
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 823.3173
Zero-point vibrational energy (Hartree): 0.15451
Internal energy at 0 K (Hartree): -384.927351
Internal energy at 298.15 K (Hartree): -384.920158
Enthalpy at 298.15 K (Hartree): -384.919213
Free energy at 298.15 K (Hartree): -384.958179
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1703.580885979
Atomization energy at 298.15 K (kcal/mol): -1715.0649281881
Atomization enthalpy at 298.15 K (kcal/mol): -1725.140840201
Atomization free energy at 298.15 K (kcal/mol): -1582.541929987