Molecule SMILES: c1c2c(c([nH]1)N)CC=C2
Rotational constants A, B, C (GHz): 3.26657, 1.56672, 1.07105
Dipole moment mu (Debye): 1.4511
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1083.5507
Zero-point vibrational energy (Hartree): 0.139148
Internal energy at 0 K (Hartree): -380.909745
Internal energy at 298.15 K (Hartree): -380.902082
Enthalpy at 298.15 K (Hartree): -380.901138
Free energy at 298.15 K (Hartree): -380.941976
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1764.828274415
Atomization energy at 298.15 K (kcal/mol): -1775.1294621591
Atomization enthalpy at 298.15 K (kcal/mol): -1784.612378167
Atomization free energy at 298.15 K (kcal/mol): -1648.809390423