Molecule SMILES: CNc1c(con1)C#C
Rotational constants A, B, C (GHz): 2.22037, 1.58034, 0.9299
Dipole moment mu (Debye): 2.8341
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1197.8783
Zero-point vibrational energy (Hartree): 0.111974
Internal energy at 0 K (Hartree): -416.768859
Internal energy at 298.15 K (Hartree): -416.760283
Enthalpy at 298.15 K (Hartree): -416.759339
Free energy at 298.15 K (Hartree): -416.802253
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1540.087808592
Atomization energy at 298.15 K (kcal/mol): -1548.038347622
Atomization enthalpy at 298.15 K (kcal/mol): -1556.33527162
Atomization free energy at 298.15 K (kcal/mol): -1437.913655667