Molecule SMILES: CNc1c(onn1)C#C
Rotational constants A, B, C (GHz): 2.43159, 1.49804, 0.93583
Dipole moment mu (Debye): 4.434
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1181.3064
Zero-point vibrational energy (Hartree): 0.099638
Internal energy at 0 K (Hartree): -432.804045
Internal energy at 298.15 K (Hartree): -432.795566
Enthalpy at 298.15 K (Hartree): -432.794622
Free energy at 298.15 K (Hartree): -432.837631
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1413.563168922
Atomization energy at 298.15 K (kcal/mol): -1420.685396072
Atomization enthalpy at 298.15 K (kcal/mol): -1428.389324065
Atomization free energy at 298.15 K (kcal/mol): -1317.886871692