Molecule SMILES: CNc1c(non1)C#C
Rotational constants A, B, C (GHz): 2.28897, 1.57492, 0.9397
Dipole moment mu (Debye): 4.8828
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1174.0603
Zero-point vibrational energy (Hartree): 0.099872
Internal energy at 0 K (Hartree): -432.789574
Internal energy at 298.15 K (Hartree): -432.781154
Enthalpy at 298.15 K (Hartree): -432.78021
Free energy at 298.15 K (Hartree): -432.822916
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1404.482486183
Atomization energy at 298.15 K (kcal/mol): -1411.641736364
Atomization enthalpy at 298.15 K (kcal/mol): -1419.345664357
Atomization free energy at 298.15 K (kcal/mol): -1308.653076757