Molecule SMILES: OC12CC(CC1)C21CO1
Rotational constants A, B, C (GHz): 2.33648, 1.85398, 1.48614
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 977.8035
Zero-point vibrational energy (Hartree): 0.159821
Internal energy at 0 K (Hartree): -422.987867
Internal energy at 298.15 K (Hartree): -422.980115
Enthalpy at 298.15 K (Hartree): -422.979171
Free energy at 298.15 K (Hartree): -423.019567
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1837.7071696751
Atomization energy at 298.15 K (kcal/mol): -1849.7296146061
Atomization enthalpy at 298.15 K (kcal/mol): -1860.398522624
Atomization free energy at 298.15 K (kcal/mol): -1708.088283126