Molecule SMILES: CC12CC1C(=O)C1OC21
Rotational constants A, B, C (GHz): 2.66303, 1.65712, 1.32496
Dipole moment mu (Debye): 3.4081
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1003.9887
Zero-point vibrational energy (Hartree): 0.135902
Internal energy at 0 K (Hartree): -421.81737
Internal energy at 298.15 K (Hartree): -421.809857
Enthalpy at 298.15 K (Hartree): -421.808913
Free energy at 298.15 K (Hartree): -421.849094
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1731.0613876161
Atomization energy at 298.15 K (kcal/mol): -1741.4567017101
Atomization enthalpy at 298.15 K (kcal/mol): -1750.9396177181
Atomization free energy at 298.15 K (kcal/mol): -1614.828523055