Molecule SMILES: Cn1cncn1
Rotational constants A, B, C (GHz): 9.51162, 3.77655, 2.75015
Dipole moment mu (Debye): 3.1995
Isotropic polarizability alpha (Bohr^3): 47.14
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 463.9201
Zero-point vibrational energy (Hartree): 0.0876
Internal energy at 0 K (Hartree): -281.495234
Internal energy at 298.15 K (Hartree): -281.490084
Enthalpy at 298.15 K (Hartree): -281.48914
Free energy at 298.15 K (Hartree): -281.523946
Heat capacity at 298.15 K (cal/mol K): 17.404
Atomization energy at 0 K (kcal/mol): -1068.00149273
Atomization energy at 298.15 K (kcal/mol): -1074.545784091
Atomization enthalpy at 298.15 K (kcal/mol): -1080.472606596
Atomization free energy at 298.15 K (kcal/mol): -996.904095521