Molecule SMILES: OC12C3CC(CC1=O)C23
Rotational constants A, B, C (GHz): 2.63636, 1.96181, 1.37655
Dipole moment mu (Debye): 2.8114
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 941.0022
Zero-point vibrational energy (Hartree): 0.136808
Internal energy at 0 K (Hartree): -421.824007
Internal energy at 298.15 K (Hartree): -421.81687
Enthalpy at 298.15 K (Hartree): -421.815926
Free energy at 298.15 K (Hartree): -421.855292
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1735.2261648491
Atomization energy at 298.15 K (kcal/mol): -1745.857422327
Atomization enthalpy at 298.15 K (kcal/mol): -1755.340338335
Atomization free energy at 298.15 K (kcal/mol): -1618.7178238371