Molecule SMILES: CC1OCCC(=N)O1
Rotational constants A, B, C (GHz): 3.33248, 1.93129, 1.29871
Dipole moment mu (Debye): 2.1796
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 939.6299
Zero-point vibrational energy (Hartree): 0.143155
Internal energy at 0 K (Hartree): -401.022865
Internal energy at 298.15 K (Hartree): -401.015376
Enthalpy at 298.15 K (Hartree): -401.014432
Free energy at 298.15 K (Hartree): -401.054699
Heat capacity at 298.15 K (cal/mol K): 28.167
Atomization energy at 0 K (kcal/mol): -1614.9126092611
Atomization energy at 298.15 K (kcal/mol): -1625.321728553
Atomization enthalpy at 298.15 K (kcal/mol): -1634.80527207
Atomization free energy at 298.15 K (kcal/mol): -1500.8823012901