Molecule SMILES: c1c2c([nH]c1N)CC=C2
Rotational constants A, B, C (GHz): 4.95815, 1.21527, 0.98692
Dipole moment mu (Debye): 1.4505
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1166.7156
Zero-point vibrational energy (Hartree): 0.138852
Internal energy at 0 K (Hartree): -380.90697
Internal energy at 298.15 K (Hartree): -380.899216
Enthalpy at 298.15 K (Hartree): -380.898272
Free energy at 298.15 K (Hartree): -380.939736
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1763.08693694
Atomization energy at 298.15 K (kcal/mol): -1773.3310213651
Atomization enthalpy at 298.15 K (kcal/mol): -1782.813937373
Atomization free energy at 298.15 K (kcal/mol): -1647.403770263