Molecule SMILES: CC12OC3C(C13)C2=O
Rotational constants A, B, C (GHz): 3.02045, 2.78088, 1.84707
Dipole moment mu (Debye): 3.2945
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 731.531
Zero-point vibrational energy (Hartree): 0.105991
Internal energy at 0 K (Hartree): -382.492194
Internal energy at 298.15 K (Hartree): -382.485609
Enthalpy at 298.15 K (Hartree): -382.484665
Free energy at 298.15 K (Hartree): -382.522722
Heat capacity at 298.15 K (cal/mol K): 25.324
Atomization energy at 0 K (kcal/mol): -1431.201191894
Atomization energy at 298.15 K (kcal/mol): -1439.512548599
Atomization enthalpy at 298.15 K (kcal/mol): -1447.217104101
Atomization free energy at 298.15 K (kcal/mol): -1336.715906746