Molecule SMILES: CC12CC1(CO)CCC2
Rotational constants A, B, C (GHz): 2.32429, 1.44579, 1.06933
Dipole moment mu (Debye): 1.3503
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1234.8299
Zero-point vibrational energy (Hartree): 0.206384
Internal energy at 0 K (Hartree): -388.29723
Internal energy at 298.15 K (Hartree): -388.287902
Enthalpy at 298.15 K (Hartree): -388.286958
Free energy at 298.15 K (Hartree): -388.330824
Heat capacity at 298.15 K (cal/mol K): 36.407
Atomization energy at 0 K (kcal/mol): -2167.8258493771
Atomization energy at 298.15 K (kcal/mol): -2182.414178609
Atomization enthalpy at 298.15 K (kcal/mol): -2195.455070647
Atomization free energy at 298.15 K (kcal/mol): -2012.9095650021