Molecule SMILES: c1c(c2c([nH]1)CCN2)N
Rotational constants A, B, C (GHz): 3.00108, 1.57397, 1.05502
Dipole moment mu (Debye): 1.6708
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1679
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1116.0723
Zero-point vibrational energy (Hartree): 0.151655
Internal energy at 0 K (Hartree): -398.144253
Internal energy at 298.15 K (Hartree): -398.136191
Enthalpy at 298.15 K (Hartree): -398.135247
Free energy at 298.15 K (Hartree): -398.176495
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1763.037363729
Atomization energy at 298.15 K (kcal/mol): -1773.976100617
Atomization enthalpy at 298.15 K (kcal/mol): -1784.05201263
Atomization free energy at 298.15 K (kcal/mol): -1640.031794531