Molecule SMILES: NC1C(O)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.43012, 1.64029, 1.09671
Dipole moment mu (Debye): 1.5813
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1071.0888
Zero-point vibrational energy (Hartree): 0.126184
Internal energy at 0 K (Hartree): -471.243726
Internal energy at 298.15 K (Hartree): -471.235326
Enthalpy at 298.15 K (Hartree): -471.234382
Free energy at 298.15 K (Hartree): -471.276782
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1552.448480874
Atomization energy at 298.15 K (kcal/mol): -1561.396759214
Atomization enthalpy at 298.15 K (kcal/mol): -1570.286679217
Atomization free energy at 298.15 K (kcal/mol): -1442.81261843