Molecule SMILES: CC12C3OCC(C13)C2=O
Rotational constants A, B, C (GHz): 2.59465, 1.88139, 1.37196
Dipole moment mu (Debye): 3.1375
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 966.6127
Zero-point vibrational energy (Hartree): 0.136288
Internal energy at 0 K (Hartree): -421.821799
Internal energy at 298.15 K (Hartree): -421.814269
Enthalpy at 298.15 K (Hartree): -421.813325
Free energy at 298.15 K (Hartree): -421.853738
Heat capacity at 298.15 K (cal/mol K): 28.986
Atomization energy at 0 K (kcal/mol): -1733.8406249771
Atomization energy at 298.15 K (kcal/mol): -1744.2252714181
Atomization enthalpy at 298.15 K (kcal/mol): -1753.708187426
Atomization free energy at 298.15 K (kcal/mol): -1617.7426748511