Molecule SMILES: CC1CCC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.75998, 1.1337, 0.9963
Dipole moment mu (Debye): 2.7657
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1230.8279
Zero-point vibrational energy (Hartree): 0.158728
Internal energy at 0 K (Hartree): -423.041857
Internal energy at 298.15 K (Hartree): -423.033382
Enthalpy at 298.15 K (Hartree): -423.032437
Free energy at 298.15 K (Hartree): -423.074936
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1871.5863805851
Atomization energy at 298.15 K (kcal/mol): -1883.1551365091
Atomization enthalpy at 298.15 K (kcal/mol): -1893.8234170181
Atomization free energy at 298.15 K (kcal/mol): -1742.832828947