Molecule SMILES: OCC1CC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.80341, 1.07871, 0.87441
Dipole moment mu (Debye): 1.343
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1252.9548
Zero-point vibrational energy (Hartree): 0.125061
Internal energy at 0 K (Hartree): -475.064435
Internal energy at 298.15 K (Hartree): -475.056474
Enthalpy at 298.15 K (Hartree): -475.05553
Free energy at 298.15 K (Hartree): -475.097437
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1600.8168745941
Atomization energy at 298.15 K (kcal/mol): -1610.041256894
Atomization enthalpy at 298.15 K (kcal/mol): -1618.931176897
Atomization free energy at 298.15 K (kcal/mol): -1491.5073168301