Molecule SMILES: CC1OC2CCC12C=O
Rotational constants A, B, C (GHz): 2.32964, 1.50438, 1.23209
Dipole moment mu (Debye): 1.3623
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1104.1359
Zero-point vibrational energy (Hartree): 0.158122
Internal energy at 0 K (Hartree): -423.008129
Internal energy at 298.15 K (Hartree): -422.999585
Enthalpy at 298.15 K (Hartree): -422.998641
Free energy at 298.15 K (Hartree): -423.041526
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1850.4217570331
Atomization energy at 298.15 K (kcal/mol): -1861.9472148361
Atomization enthalpy at 298.15 K (kcal/mol): -1872.616122854
Atomization free energy at 298.15 K (kcal/mol): -1721.8677532571