Molecule SMILES: Cn1nc2c(n1)NCC2
Rotational constants A, B, C (GHz): 4.74825, 1.27199, 1.02936
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1146.3747
Zero-point vibrational energy (Hartree): 0.139648
Internal energy at 0 K (Hartree): -414.187459
Internal energy at 298.15 K (Hartree): -414.179816
Enthalpy at 298.15 K (Hartree): -414.178872
Free energy at 298.15 K (Hartree): -414.219914
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1641.545346239
Atomization energy at 298.15 K (kcal/mol): -1651.857829145
Atomization enthalpy at 298.15 K (kcal/mol): -1661.340745153
Atomization free energy at 298.15 K (kcal/mol): -1525.050810425