Molecule SMILES: c1cnoc1C#CC#N
Rotational constants A, B, C (GHz): 9.72472, 0.68429, 0.6393
Dipole moment mu (Debye): 4.3862
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1570.9912
Zero-point vibrational energy (Hartree): 0.066859
Internal energy at 0 K (Hartree): -414.385587
Internal energy at 298.15 K (Hartree): -414.378456
Enthalpy at 298.15 K (Hartree): -414.377512
Free energy at 298.15 K (Hartree): -414.418046
Heat capacity at 298.15 K (cal/mol K): 25.058
Atomization energy at 0 K (kcal/mol): -1300.266418972
Atomization energy at 298.15 K (kcal/mol): -1305.5694975311
Atomization enthalpy at 298.15 K (kcal/mol): -1311.494437509
Atomization free energy at 298.15 K (kcal/mol): -1224.2474686761