Molecule SMILES: CC(=O)C12CCC1(C)O2
Rotational constants A, B, C (GHz): 2.50141, 1.46828, 1.13975
Dipole moment mu (Debye): 2.519
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1147.5095
Zero-point vibrational energy (Hartree): 0.156109
Internal energy at 0 K (Hartree): -423.023918
Internal energy at 298.15 K (Hartree): -423.014516
Enthalpy at 298.15 K (Hartree): -423.013572
Free energy at 298.15 K (Hartree): -423.058402
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1860.3294966341
Atomization energy at 298.15 K (kcal/mol): -1871.3165517151
Atomization enthalpy at 298.15 K (kcal/mol): -1881.985459733
Atomization free energy at 298.15 K (kcal/mol): -1732.4575951411