Molecule SMILES: OC1CC2(CC1C2)C=O
Rotational constants A, B, C (GHz): 3.2136, 1.2565, 1.09674
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1140.5289
Zero-point vibrational energy (Hartree): 0.159922
Internal energy at 0 K (Hartree): -423.023656
Internal energy at 298.15 K (Hartree): -423.015611
Enthalpy at 298.15 K (Hartree): -423.014667
Free energy at 298.15 K (Hartree): -423.056323
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1860.1650892761
Atomization energy at 298.15 K (kcal/mol): -1872.0036740701
Atomization enthalpy at 298.15 K (kcal/mol): -1882.672582088
Atomization free energy at 298.15 K (kcal/mol): -1731.1530039301