Molecule SMILES: c1cnc-2[nH]nncc12
Rotational constants A, B, C (GHz): 4.15766, 1.71437, 1.21385
Dipole moment mu (Debye): 1.2195
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 916.561
Zero-point vibrational energy (Hartree): 0.093824
Internal energy at 0 K (Hartree): -411.796001
Internal energy at 298.15 K (Hartree): -411.790246
Enthalpy at 298.15 K (Hartree): -411.789302
Free energy at 298.15 K (Hartree): -411.826057
Heat capacity at 298.15 K (cal/mol K): 22.978
Atomization energy at 0 K (kcal/mol): -1396.587167945
Atomization energy at 298.15 K (kcal/mol): -1404.530176867
Atomization enthalpy at 298.15 K (kcal/mol): -1411.641108855
Atomization free energy at 298.15 K (kcal/mol): -1305.329161584