Molecule SMILES: CCC1OC(=O)C1OC
Rotational constants A, B, C (GHz): 2.42804, 1.23277, 0.90138
Dipole moment mu (Debye): 3.3524
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1338.8767
Zero-point vibrational energy (Hartree): 0.157402
Internal energy at 0 K (Hartree): -460.181109
Internal energy at 298.15 K (Hartree): -460.171437
Enthalpy at 298.15 K (Hartree): -460.170493
Free energy at 298.15 K (Hartree): -460.216324
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1822.2924110901
Atomization energy at 298.15 K (kcal/mol): -1833.109411232
Atomization enthalpy at 298.15 K (kcal/mol): -1843.77831925
Atomization free energy at 298.15 K (kcal/mol): -1694.6231950041