Molecule SMILES: CCC12CC(=O)CC1O2
Rotational constants A, B, C (GHz): 3.37059, 1.16718, 0.97914
Dipole moment mu (Debye): 3.147
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1246.9777
Zero-point vibrational energy (Hartree): 0.158099
Internal energy at 0 K (Hartree): -423.052438
Internal energy at 298.15 K (Hartree): -423.04383
Enthalpy at 298.15 K (Hartree): -423.042886
Free energy at 298.15 K (Hartree): -423.086091
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1878.2260533141
Atomization energy at 298.15 K (kcal/mol): -1889.7113505411
Atomization enthalpy at 298.15 K (kcal/mol): -1900.3802585591
Atomization free energy at 298.15 K (kcal/mol): -1749.8326918421