Molecule SMILES: CC1OCC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.88363, 1.47232, 1.0263
Dipole moment mu (Debye): 2.1028
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1122.4546
Zero-point vibrational energy (Hartree): 0.123939
Internal energy at 0 K (Hartree): -475.063939
Internal energy at 298.15 K (Hartree): -475.055748
Enthalpy at 298.15 K (Hartree): -475.054803
Free energy at 298.15 K (Hartree): -475.097352
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1600.5056301301
Atomization energy at 298.15 K (kcal/mol): -1609.58568536
Atomization enthalpy at 298.15 K (kcal/mol): -1618.474977854
Atomization free energy at 298.15 K (kcal/mol): -1491.4539785651