Molecule SMILES: c1c2n(nc1N)CC=C2
Rotational constants A, B, C (GHz): 5.09495, 1.28984, 1.03744
Dipole moment mu (Debye): 1.9745
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1103.6557
Zero-point vibrational energy (Hartree): 0.127975
Internal energy at 0 K (Hartree): -396.958762
Internal energy at 298.15 K (Hartree): -396.951675
Enthalpy at 298.15 K (Hartree): -396.950731
Free energy at 298.15 K (Hartree): -396.990062
Heat capacity at 298.15 K (cal/mol K): 28.039
Atomization energy at 0 K (kcal/mol): -1646.982711724
Atomization energy at 298.15 K (kcal/mol): -1656.756164399
Atomization enthalpy at 298.15 K (kcal/mol): -1665.646084402
Atomization free energy at 298.15 K (kcal/mol): -1536.75699082