Molecule SMILES: OC12C3OC(C13)C2C=O
Rotational constants A, B, C (GHz): 2.66762, 1.60704, 1.20886
Dipole moment mu (Debye): 2.5595
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1003.2615
Zero-point vibrational energy (Hartree): 0.110883
Internal energy at 0 K (Hartree): -457.684834
Internal energy at 298.15 K (Hartree): -457.6773
Enthalpy at 298.15 K (Hartree): -457.676355
Free energy at 298.15 K (Hartree): -457.717346
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1511.5606219431
Atomization energy at 298.15 K (kcal/mol): -1520.165025351
Atomization enthalpy at 298.15 K (kcal/mol): -1528.46132184
Atomization free energy at 298.15 K (kcal/mol): -1408.9371725741