Molecule SMILES: c1c(nco1)C#CC#N
Rotational constants A, B, C (GHz): 9.73386, 0.67514, 0.63135
Dipole moment mu (Debye): 5.6681
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1584.0383
Zero-point vibrational energy (Hartree): 0.067459
Internal energy at 0 K (Hartree): -414.422718
Internal energy at 298.15 K (Hartree): -414.415622
Enthalpy at 298.15 K (Hartree): -414.414678
Free energy at 298.15 K (Hartree): -414.455158
Heat capacity at 298.15 K (cal/mol K): 24.908
Atomization energy at 0 K (kcal/mol): -1323.566455651
Atomization energy at 298.15 K (kcal/mol): -1328.891497025
Atomization enthalpy at 298.15 K (kcal/mol): -1334.816437003
Atomization free energy at 298.15 K (kcal/mol): -1247.535582684