Molecule SMILES: CCC1OCC(O1)C=O
Rotational constants A, B, C (GHz): 3.27947, 1.03956, 0.91875
Dipole moment mu (Debye): 2.2179
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1338.4249
Zero-point vibrational energy (Hartree): 0.15766
Internal energy at 0 K (Hartree): -460.173874
Internal energy at 298.15 K (Hartree): -460.164575
Enthalpy at 298.15 K (Hartree): -460.163631
Free energy at 298.15 K (Hartree): -460.2092
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1817.7523834751
Atomization energy at 298.15 K (kcal/mol): -1828.8034444741
Atomization enthalpy at 298.15 K (kcal/mol): -1839.4723524921
Atomization free energy at 298.15 K (kcal/mol): -1690.1528208881