Molecule SMILES: O=C1CN=C2NC=NC12
Rotational constants A, B, C (GHz): 3.17821, 1.742, 1.1879
Dipole moment mu (Debye): 3.5015
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 959.7919
Zero-point vibrational energy (Hartree): 0.103504
Internal energy at 0 K (Hartree): -432.892888
Internal energy at 298.15 K (Hartree): -432.88629
Enthalpy at 298.15 K (Hartree): -432.885346
Free energy at 298.15 K (Hartree): -432.924002
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1469.312951009
Atomization energy at 298.15 K (kcal/mol): -1477.615522588
Atomization enthalpy at 298.15 K (kcal/mol): -1485.319450581
Atomization free energy at 298.15 K (kcal/mol): -1372.085451531