Molecule SMILES: CC1CC2(COC2)C1=O
Rotational constants A, B, C (GHz): 3.31234, 1.16266, 1.01866
Dipole moment mu (Debye): 3.2378
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1231.2624
Zero-point vibrational energy (Hartree): 0.158038
Internal energy at 0 K (Hartree): -423.012644
Internal energy at 298.15 K (Hartree): -423.003734
Enthalpy at 298.15 K (Hartree): -423.00279
Free energy at 298.15 K (Hartree): -423.047047
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1853.2549601681
Atomization energy at 298.15 K (kcal/mol): -1864.5507496771
Atomization enthalpy at 298.15 K (kcal/mol): -1875.219657695
Atomization free energy at 298.15 K (kcal/mol): -1725.3322304461