Molecule SMILES: CC1OC1CNC=O
Rotational constants A, B, C (GHz): 5.86747, 0.92319, 0.87353
Dipole moment mu (Debye): 2.7984
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1316.6834
Zero-point vibrational energy (Hartree): 0.141167
Internal energy at 0 K (Hartree): -401.00645
Internal energy at 298.15 K (Hartree): -400.997713
Enthalpy at 298.15 K (Hartree): -400.996768
Free energy at 298.15 K (Hartree): -401.041141
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1604.612049026
Atomization energy at 298.15 K (kcal/mol): -1614.238037086
Atomization enthalpy at 298.15 K (kcal/mol): -1623.720953094
Atomization free energy at 298.15 K (kcal/mol): -1492.374534268