Molecule SMILES: OC1CC2(CCC12)C=O
Rotational constants A, B, C (GHz): 2.57518, 1.41601, 1.07666
Dipole moment mu (Debye): 3.2484
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1147.269
Zero-point vibrational energy (Hartree): 0.158546
Internal energy at 0 K (Hartree): -423.007428
Internal energy at 298.15 K (Hartree): -422.998847
Enthalpy at 298.15 K (Hartree): -422.997903
Free energy at 298.15 K (Hartree): -423.040958
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1849.9818732241
Atomization energy at 298.15 K (kcal/mol): -1861.4841131941
Atomization enthalpy at 298.15 K (kcal/mol): -1872.153021212
Atomization free energy at 298.15 K (kcal/mol): -1721.511328145