Molecule SMILES: O=C1OCOC1C1CN1
Rotational constants A, B, C (GHz): 2.92826, 1.42242, 1.09564
Dipole moment mu (Debye): 3.8774
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1089.6377
Zero-point vibrational energy (Hartree): 0.125542
Internal energy at 0 K (Hartree): -475.022967
Internal energy at 298.15 K (Hartree): -475.015232
Enthalpy at 298.15 K (Hartree): -475.014288
Free energy at 298.15 K (Hartree): -475.056019
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1574.7953313821
Atomization energy at 298.15 K (kcal/mol): -1584.1615307161
Atomization enthalpy at 298.15 K (kcal/mol): -1593.0514507191
Atomization free energy at 298.15 K (kcal/mol): -1465.517149068