Molecule SMILES: CC12OC(C)(C1O)C2=O
Rotational constants A, B, C (GHz): 1.9757, 1.96149, 1.21585
Dipole moment mu (Debye): 1.403
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1059.7218
Zero-point vibrational energy (Hartree): 0.132546
Internal energy at 0 K (Hartree): -458.920679
Internal energy at 298.15 K (Hartree): -458.911609
Enthalpy at 298.15 K (Hartree): -458.910665
Free energy at 298.15 K (Hartree): -458.954033
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1659.2128621341
Atomization energy at 298.15 K (kcal/mol): -1668.630517206
Atomization enthalpy at 298.15 K (kcal/mol): -1678.113433214
Atomization free energy at 298.15 K (kcal/mol): -1543.7468135711