Molecule SMILES: CCC1OC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.29993, 1.27198, 0.99165
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1264.2657
Zero-point vibrational energy (Hartree): 0.157748
Internal energy at 0 K (Hartree): -422.991606
Internal energy at 298.15 K (Hartree): -422.982767
Enthalpy at 298.15 K (Hartree): -422.981823
Free energy at 298.15 K (Hartree): -423.025764
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1840.0534258261
Atomization energy at 298.15 K (kcal/mol): -1851.3937684741
Atomization enthalpy at 298.15 K (kcal/mol): -1862.062676492
Atomization free energy at 298.15 K (kcal/mol): -1711.976956399