Molecule SMILES: C#CC12CNC1C2C#N
Rotational constants A, B, C (GHz): 2.82058, 1.33363, 1.08828
Dipole moment mu (Debye): 5.0817
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1109.5756
Zero-point vibrational energy (Hartree): 0.112406
Internal energy at 0 K (Hartree): -379.597989
Internal energy at 298.15 K (Hartree): -379.589945
Enthalpy at 298.15 K (Hartree): -379.589001
Free energy at 298.15 K (Hartree): -379.630611
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1569.541198525
Atomization energy at 298.15 K (kcal/mol): -1577.8261998521
Atomization enthalpy at 298.15 K (kcal/mol): -1586.12312385
Atomization free energy at 298.15 K (kcal/mol): -1467.138632324