Molecule SMILES: O=C1OCOCC11CN1
Rotational constants A, B, C (GHz): 2.63124, 1.77649, 1.18724
Dipole moment mu (Debye): 2.3674
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1007.1876
Zero-point vibrational energy (Hartree): 0.126347
Internal energy at 0 K (Hartree): -475.027419
Internal energy at 298.15 K (Hartree): -475.020024
Enthalpy at 298.15 K (Hartree): -475.01908
Free energy at 298.15 K (Hartree): -475.059576
Heat capacity at 298.15 K (cal/mol K): 27.881
Atomization energy at 0 K (kcal/mol): -1577.5890014501
Atomization energy at 298.15 K (kcal/mol): -1587.168553844
Atomization enthalpy at 298.15 K (kcal/mol): -1596.058473847
Atomization free energy at 298.15 K (kcal/mol): -1467.749198581