Molecule SMILES: CC12CC(CO)(C1)CC2
Rotational constants A, B, C (GHz): 3.44134, 1.13289, 1.04937
Dipole moment mu (Debye): 1.2797
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1271.0964
Zero-point vibrational energy (Hartree): 0.206524
Internal energy at 0 K (Hartree): -388.28896
Internal energy at 298.15 K (Hartree): -388.279958
Enthalpy at 298.15 K (Hartree): -388.279014
Free energy at 298.15 K (Hartree): -388.322144
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -2162.636349947
Atomization energy at 298.15 K (kcal/mol): -2177.4292471131
Atomization enthalpy at 298.15 K (kcal/mol): -2190.470139151
Atomization free energy at 298.15 K (kcal/mol): -2007.462786882