Molecule SMILES: c1c2c(c([nH]1)N)CCN2
Rotational constants A, B, C (GHz): 3.15986, 1.50798, 1.04598
Dipole moment mu (Debye): 1.8606
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.1619
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1121.8864
Zero-point vibrational energy (Hartree): 0.15146
Internal energy at 0 K (Hartree): -398.150987
Internal energy at 298.15 K (Hartree): -398.14281
Enthalpy at 298.15 K (Hartree): -398.141866
Free energy at 298.15 K (Hartree): -398.183691
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1767.263009335
Atomization energy at 298.15 K (kcal/mol): -1778.129582688
Atomization enthalpy at 298.15 K (kcal/mol): -1788.205494701
Atomization free energy at 298.15 K (kcal/mol): -1644.547349295