Molecule SMILES: OC12CC3C1CC(=O)C23
Rotational constants A, B, C (GHz): 2.93246, 1.56253, 1.43667
Dipole moment mu (Debye): 3.2413
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 966.5582
Zero-point vibrational energy (Hartree): 0.136894
Internal energy at 0 K (Hartree): -421.811887
Internal energy at 298.15 K (Hartree): -421.804809
Enthalpy at 298.15 K (Hartree): -421.803865
Free energy at 298.15 K (Hartree): -421.843169
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1727.6207557691
Atomization energy at 298.15 K (kcal/mol): -1738.289036278
Atomization enthalpy at 298.15 K (kcal/mol): -1747.771952286
Atomization free energy at 298.15 K (kcal/mol): -1611.1105322301