Molecule SMILES: C1NC2=NCCC3NC123
Rotational constants A, B, C (GHz): 2.77247, 1.90063, 1.31136
Dipole moment mu (Debye): 1.7466
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 978.0684
Zero-point vibrational energy (Hartree): 0.151556
Internal energy at 0 K (Hartree): -398.098718
Internal energy at 298.15 K (Hartree): -398.091711
Enthalpy at 298.15 K (Hartree): -398.090767
Free energy at 298.15 K (Hartree): -398.129735
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1734.463741414
Atomization energy at 298.15 K (kcal/mol): -1746.064500297
Atomization enthalpy at 298.15 K (kcal/mol): -1756.14041231
Atomization free energy at 298.15 K (kcal/mol): -1610.689473691