Molecule SMILES: c1nc(c2n1CC2)N
Rotational constants A, B, C (GHz): 4.16177, 2.04784, 1.40002
Dipole moment mu (Debye): 3.3285
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 852.7997
Zero-point vibrational energy (Hartree): 0.122141
Internal energy at 0 K (Hartree): -358.840226
Internal energy at 298.15 K (Hartree): -358.833431
Enthalpy at 298.15 K (Hartree): -358.832487
Free energy at 298.15 K (Hartree): -358.871273
Heat capacity at 298.15 K (cal/mol K): 25.47
Atomization energy at 0 K (kcal/mol): -1476.448355848
Atomization energy at 298.15 K (kcal/mol): -1485.5158608981
Atomization enthalpy at 298.15 K (kcal/mol): -1493.813412405
Atomization free energy at 298.15 K (kcal/mol): -1375.190993572