Molecule SMILES: CC(C)C12CC(O1)C2=O
Rotational constants A, B, C (GHz): 2.5622, 1.48653, 1.148
Dipole moment mu (Debye): 2.6699
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1131.9232
Zero-point vibrational energy (Hartree): 0.156879
Internal energy at 0 K (Hartree): -422.98073
Internal energy at 298.15 K (Hartree): -422.971727
Enthalpy at 298.15 K (Hartree): -422.970782
Free energy at 298.15 K (Hartree): -423.014584
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1833.2286379421
Atomization energy at 298.15 K (kcal/mol): -1844.4660691141
Atomization enthalpy at 298.15 K (kcal/mol): -1855.134349623
Atomization free energy at 298.15 K (kcal/mol): -1704.9614057791