Molecule SMILES: NC1CN2C1=NNC2=O
Rotational constants A, B, C (GHz): 3.72688, 1.32682, 1.04451
Dipole moment mu (Debye): 3.4985
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1094.1642
Zero-point vibrational energy (Hartree): 0.115371
Internal energy at 0 K (Hartree): -450.118636
Internal energy at 298.15 K (Hartree): -450.110876
Enthalpy at 298.15 K (Hartree): -450.109932
Free energy at 298.15 K (Hartree): -450.151385
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1462.025061483
Atomization energy at 298.15 K (kcal/mol): -1470.486392839
Atomization enthalpy at 298.15 K (kcal/mol): -1478.783316837
Atomization free energy at 298.15 K (kcal/mol): -1358.829951415