Molecule SMILES: c1nc2n(n1)CCCN2
Rotational constants A, B, C (GHz): 3.55465, 1.65122, 1.17148
Dipole moment mu (Debye): 4.397
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1012.9152
Zero-point vibrational energy (Hartree): 0.141898
Internal energy at 0 K (Hartree): -414.230116
Internal energy at 298.15 K (Hartree): -414.223311
Enthalpy at 298.15 K (Hartree): -414.222367
Free energy at 298.15 K (Hartree): -414.261334
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1668.312997652
Atomization energy at 298.15 K (kcal/mol): -1679.1513331001
Atomization enthalpy at 298.15 K (kcal/mol): -1688.634249108
Atomization free energy at 298.15 K (kcal/mol): -1551.042233205