Molecule SMILES: OC12C3CC(OC1=O)C23
Rotational constants A, B, C (GHz): 2.70128, 2.06752, 1.42443
Dipole moment mu (Debye): 3.4667
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 887.9607
Zero-point vibrational energy (Hartree): 0.113522
Internal energy at 0 K (Hartree): -457.767208
Internal energy at 298.15 K (Hartree): -457.760436
Enthalpy at 298.15 K (Hartree): -457.759492
Free energy at 298.15 K (Hartree): -457.798141
Heat capacity at 298.15 K (cal/mol K): 27.127
Atomization energy at 0 K (kcal/mol): -1563.2510483091
Atomization energy at 298.15 K (kcal/mol): -1572.333613575
Atomization enthalpy at 298.15 K (kcal/mol): -1580.630537573
Atomization free energy at 298.15 K (kcal/mol): -1459.6367622291