Molecule SMILES: NC1(C#N)C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.04484, 1.14944, 1.10563
Dipole moment mu (Debye): 2.1375
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1080.8388
Zero-point vibrational energy (Hartree): 0.101671
Internal energy at 0 K (Hartree): -432.858203
Internal energy at 298.15 K (Hartree): -432.85042
Enthalpy at 298.15 K (Hartree): -432.849476
Free energy at 298.15 K (Hartree): -432.890438
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1447.547801344
Atomization energy at 298.15 K (kcal/mol): -1455.106774758
Atomization enthalpy at 298.15 K (kcal/mol): -1462.810702751
Atomization free energy at 298.15 K (kcal/mol): -1351.023739455