Molecule SMILES: c1c2n(cn1)CC=C2
Rotational constants A, B, C (GHz): 5.28943, 2.1791, 1.55835
Dipole moment mu (Debye): 3.875
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 762.9391
Zero-point vibrational energy (Hartree): 0.111501
Internal energy at 0 K (Hartree): -341.629269
Internal energy at 298.15 K (Hartree): -341.623701
Enthalpy at 298.15 K (Hartree): -341.622757
Free energy at 298.15 K (Hartree): -341.658777
Heat capacity at 298.15 K (cal/mol K): 22.074
Atomization energy at 0 K (kcal/mol): -1493.0177309931
Atomization energy at 298.15 K (kcal/mol): -1501.967264351
Atomization enthalpy at 298.15 K (kcal/mol): -1509.671819853
Atomization free energy at 298.15 K (kcal/mol): -1397.788220171