Molecule SMILES: c1nc2n(n1)CCCC2
Rotational constants A, B, C (GHz): 3.45145, 1.60229, 1.14478
Dipole moment mu (Debye): 3.7635
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1049.3515
Zero-point vibrational energy (Hartree): 0.153254
Internal energy at 0 K (Hartree): -398.184662
Internal energy at 298.15 K (Hartree): -398.177816
Enthalpy at 298.15 K (Hartree): -398.176872
Free energy at 298.15 K (Hartree): -398.21599
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1788.39437491
Atomization energy at 298.15 K (kcal/mol): -1800.0961627421
Atomization enthalpy at 298.15 K (kcal/mol): -1810.172074755
Atomization free energy at 298.15 K (kcal/mol): -1664.815262486