Molecule SMILES: NC1=NNN=C1C1CN1
Rotational constants A, B, C (GHz): 3.14857, 1.32125, 0.99676
Dipole moment mu (Debye): 2.4918
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1154.6966
Zero-point vibrational energy (Hartree): 0.127749
Internal energy at 0 K (Hartree): -430.221281
Internal energy at 298.15 K (Hartree): -430.213298
Enthalpy at 298.15 K (Hartree): -430.212354
Free energy at 298.15 K (Hartree): -430.254382
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1514.164784293
Atomization energy at 298.15 K (kcal/mol): -1523.374733886
Atomization enthalpy at 298.15 K (kcal/mol): -1532.264653889
Atomization free energy at 298.15 K (kcal/mol): -1404.45299326