Molecule SMILES: c1c2c(on1)C=CCN2
Rotational constants A, B, C (GHz): 3.73372, 1.60933, 1.15147
Dipole moment mu (Debye): 3.9515
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 994.2857
Zero-point vibrational energy (Hartree): 0.115964
Internal energy at 0 K (Hartree): -416.800591
Internal energy at 298.15 K (Hartree): -416.794033
Enthalpy at 298.15 K (Hartree): -416.793089
Free energy at 298.15 K (Hartree): -416.831508
Heat capacity at 298.15 K (cal/mol K): 25.96
Atomization energy at 0 K (kcal/mol): -1559.99992418
Atomization energy at 298.15 K (kcal/mol): -1569.216776372
Atomization enthalpy at 298.15 K (kcal/mol): -1577.51370037
Atomization free energy at 298.15 K (kcal/mol): -1456.271431462