Molecule SMILES: CC1(CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.24148, 1.80189, 1.28261
Dipole moment mu (Debye): 1.6925
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 945.1734
Zero-point vibrational energy (Hartree): 0.128136
Internal energy at 0 K (Hartree): -383.749751
Internal energy at 298.15 K (Hartree): -383.741439
Enthalpy at 298.15 K (Hartree): -383.740495
Free energy at 298.15 K (Hartree): -383.783242
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1592.4779074931
Atomization energy at 298.15 K (kcal/mol): -1601.4826616431
Atomization enthalpy at 298.15 K (kcal/mol): -1610.373209155
Atomization free energy at 298.15 K (kcal/mol): -1486.48096974