Molecule SMILES: C1COCOCC(=O)N1
Rotational constants A, B, C (GHz): 2.25651, 1.69712, 1.16185
Dipole moment mu (Debye): 4.9835
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1076.4206
Zero-point vibrational energy (Hartree): 0.149879
Internal energy at 0 K (Hartree): -476.235001
Internal energy at 298.15 K (Hartree): -476.227019
Enthalpy at 298.15 K (Hartree): -476.226075
Free energy at 298.15 K (Hartree): -476.267739
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1707.5059547741
Atomization energy at 298.15 K (kcal/mol): -1718.494264873
Atomization enthalpy at 298.15 K (kcal/mol): -1728.570176886
Atomization free energy at 298.15 K (kcal/mol): -1584.659772862