Molecule SMILES: Cn1ccnc1N2CC2
Rotational constants A, B, C (GHz): 3.04306, 1.45297, 1.07172
Dipole moment mu (Debye): 2.2041
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1138.0519
Zero-point vibrational energy (Hartree): 0.149519
Internal energy at 0 K (Hartree): -398.1369
Internal energy at 298.15 K (Hartree): -398.128635
Enthalpy at 298.15 K (Hartree): -398.127691
Free energy at 298.15 K (Hartree): -398.171667
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1758.423290052
Atomization energy at 298.15 K (kcal/mol): -1769.234642613
Atomization enthalpy at 298.15 K (kcal/mol): -1779.310554626
Atomization free energy at 298.15 K (kcal/mol): -1637.002181079