Molecule SMILES: CC12CC1OC(C2)C=O
Rotational constants A, B, C (GHz): 2.73741, 1.41092, 1.25801
Dipole moment mu (Debye): 2.9971
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1090.5475
Zero-point vibrational energy (Hartree): 0.158169
Internal energy at 0 K (Hartree): -423.02342
Internal energy at 298.15 K (Hartree): -423.014942
Enthalpy at 298.15 K (Hartree): -423.013998
Free energy at 298.15 K (Hartree): -423.056724
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1860.0169971521
Atomization energy at 298.15 K (kcal/mol): -1871.5838705491
Atomization enthalpy at 298.15 K (kcal/mol): -1882.2527785671
Atomization free energy at 298.15 K (kcal/mol): -1731.404635039