Molecule SMILES: CC1=COC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.04989, 1.45018, 0.98892
Dipole moment mu (Debye): 5.7779
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1135.7986
Zero-point vibrational energy (Hartree): 0.113173
Internal energy at 0 K (Hartree): -453.992886
Internal energy at 298.15 K (Hartree): -453.984872
Enthalpy at 298.15 K (Hartree): -453.983928
Free energy at 298.15 K (Hartree): -454.025671
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1543.9909145721
Atomization energy at 298.15 K (kcal/mol): -1552.2934861511
Atomization enthalpy at 298.15 K (kcal/mol): -1560.590410149
Atomization free energy at 298.15 K (kcal/mol): -1441.1785849941