Molecule SMILES: CC(O)C12CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.46848, 1.41812, 1.30495
Dipole moment mu (Debye): 2.7419
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1094.0137
Zero-point vibrational energy (Hartree): 0.158507
Internal energy at 0 K (Hartree): -422.996226
Internal energy at 298.15 K (Hartree): -422.987508
Enthalpy at 298.15 K (Hartree): -422.986563
Free energy at 298.15 K (Hartree): -423.029957
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1842.952517406
Atomization energy at 298.15 K (kcal/mol): -1854.3687886431
Atomization enthalpy at 298.15 K (kcal/mol): -1865.037069152
Atomization free energy at 298.15 K (kcal/mol): -1714.6081016361