Molecule SMILES: CC12CC(C1)(C2)OC=O
Rotational constants A, B, C (GHz): 5.1929, 0.87956, 0.8618
Dipole moment mu (Debye): 4.4588
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1388.6262
Zero-point vibrational energy (Hartree): 0.158039
Internal energy at 0 K (Hartree): -423.009329
Internal energy at 298.15 K (Hartree): -423.000586
Enthalpy at 298.15 K (Hartree): -422.999642
Free energy at 298.15 K (Hartree): -423.044859
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1851.1747678331
Atomization energy at 298.15 K (kcal/mol): -1862.5753513451
Atomization enthalpy at 298.15 K (kcal/mol): -1873.244259363
Atomization free energy at 298.15 K (kcal/mol): -1723.959240754