Molecule SMILES: OC1CN(C=O)C(=N)C1
Rotational constants A, B, C (GHz): 2.86947, 1.33774, 1.06348
Dipole moment mu (Debye): 4.9568
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1134.9917
Zero-point vibrational energy (Hartree): 0.137094
Internal energy at 0 K (Hartree): -455.185823
Internal energy at 298.15 K (Hartree): -455.177522
Enthalpy at 298.15 K (Hartree): -455.176578
Free energy at 298.15 K (Hartree): -455.218971
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1664.7179985911
Atomization energy at 298.15 K (kcal/mol): -1674.6175805751
Atomization enthalpy at 298.15 K (kcal/mol): -1684.100496583
Atomization free energy at 298.15 K (kcal/mol): -1548.762493008