Molecule SMILES: C#CCC1NC1C#N
Rotational constants A, B, C (GHz): 5.07896, 1.12455, 0.98831
Dipole moment mu (Debye): 4.4827
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1125.9878
Zero-point vibrational energy (Hartree): 0.106349
Internal energy at 0 K (Hartree): -341.53227
Internal energy at 298.15 K (Hartree): -341.524338
Enthalpy at 298.15 K (Hartree): -341.523394
Free energy at 298.15 K (Hartree): -341.565165
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1432.149985502
Atomization energy at 298.15 K (kcal/mol): -1439.616087584
Atomization enthalpy at 298.15 K (kcal/mol): -1447.320643086
Atomization free energy at 298.15 K (kcal/mol): -1339.045847663