Molecule SMILES: C1CN2C(=O)CNC2=N1
Rotational constants A, B, C (GHz): 3.07737, 1.69227, 1.11684
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1031.9622
Zero-point vibrational energy (Hartree): 0.128122
Internal energy at 0 K (Hartree): -434.127682
Internal energy at 298.15 K (Hartree): -434.120334
Enthalpy at 298.15 K (Hartree): -434.119389
Free energy at 298.15 K (Hartree): -434.159841
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1616.305679241
Atomization energy at 298.15 K (kcal/mol): -1625.9147245581
Atomization enthalpy at 298.15 K (kcal/mol): -1634.804017052
Atomization free energy at 298.15 K (kcal/mol): -1506.362964896