Molecule SMILES: c1ccnc(c1)N2CC2
Rotational constants A, B, C (GHz): 4.36054, 1.23661, 1.00621
Dipole moment mu (Debye): 1.7922
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1164.1571
Zero-point vibrational energy (Hartree): 0.138965
Internal energy at 0 K (Hartree): -380.903658
Internal energy at 298.15 K (Hartree): -380.896443
Enthalpy at 298.15 K (Hartree): -380.895499
Free energy at 298.15 K (Hartree): -380.935807
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1761.008627132
Atomization energy at 298.15 K (kcal/mol): -1771.590938908
Atomization enthalpy at 298.15 K (kcal/mol): -1781.073854916
Atomization free energy at 298.15 K (kcal/mol): -1644.938287402