Molecule SMILES: NC1=NCC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.11169, 1.44356, 0.99266
Dipole moment mu (Debye): 2.2687
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1111.0467
Zero-point vibrational energy (Hartree): 0.115039
Internal energy at 0 K (Hartree): -450.191551
Internal energy at 298.15 K (Hartree): -450.183646
Enthalpy at 298.15 K (Hartree): -450.182702
Free energy at 298.15 K (Hartree): -450.224224
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1507.779880218
Atomization energy at 298.15 K (kcal/mol): -1516.150222769
Atomization enthalpy at 298.15 K (kcal/mol): -1524.447146767
Atomization free energy at 298.15 K (kcal/mol): -1404.537079466