Molecule SMILES: CCC1OC1C(=O)OC
Rotational constants A, B, C (GHz): 3.77674, 0.86512, 0.79615
Dipole moment mu (Debye): 2.6584
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1519.6754
Zero-point vibrational energy (Hartree): 0.1568
Internal energy at 0 K (Hartree): -460.176599
Internal energy at 298.15 K (Hartree): -460.166596
Enthalpy at 298.15 K (Hartree): -460.165652
Free energy at 298.15 K (Hartree): -460.212597
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1819.4623455001
Atomization energy at 298.15 K (kcal/mol): -1830.0716401631
Atomization enthalpy at 298.15 K (kcal/mol): -1840.7405481811
Atomization free energy at 298.15 K (kcal/mol): -1692.284468961