Molecule SMILES: c1nc2n(n1)CC2
Rotational constants A, B, C (GHz): 6.84537, 3.0441, 2.16538
Dipole moment mu (Debye): 3.611
Isotropic polarizability alpha (Bohr^3): 55.31
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 572.8344
Zero-point vibrational energy (Hartree): 0.093655
Internal energy at 0 K (Hartree): -319.540355
Internal energy at 298.15 K (Hartree): -319.535186
Enthalpy at 298.15 K (Hartree): -319.534242
Free energy at 298.15 K (Hartree): -319.569547
Heat capacity at 298.15 K (cal/mol K): 18.587
Atomization energy at 0 K (kcal/mol): -1192.467275371
Atomization energy at 298.15 K (kcal/mol): -1199.888824314
Atomization enthalpy at 298.15 K (kcal/mol): -1206.408015315
Atomization free energy at 298.15 K (kcal/mol): -1112.543964077