Molecule SMILES: CC(=O)C12CC1CCO2
Rotational constants A, B, C (GHz): 3.00872, 1.41276, 1.12847
Dipole moment mu (Debye): 2.8796
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1127.7216
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -423.042706
Internal energy at 298.15 K (Hartree): -423.034181
Enthalpy at 298.15 K (Hartree): -423.033237
Free energy at 298.15 K (Hartree): -423.076099
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1872.1191357261
Atomization energy at 298.15 K (kcal/mol): -1883.6565162
Atomization enthalpy at 298.15 K (kcal/mol): -1894.325424218
Atomization free energy at 298.15 K (kcal/mol): -1743.5626219141