Molecule SMILES: CNc1cc(no1)C#C
Rotational constants A, B, C (GHz): 7.11426, 0.87545, 0.78533
Dipole moment mu (Debye): 4.1819
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1398.9677
Zero-point vibrational energy (Hartree): 0.111761
Internal energy at 0 K (Hartree): -416.765432
Internal energy at 298.15 K (Hartree): -416.756809
Enthalpy at 298.15 K (Hartree): -416.755865
Free energy at 298.15 K (Hartree): -416.79892
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1537.937335249
Atomization energy at 298.15 K (kcal/mol): -1545.858381356
Atomization enthalpy at 298.15 K (kcal/mol): -1554.155305354
Atomization free energy at 298.15 K (kcal/mol): -1435.82216817