Molecule SMILES: C#CCC1NC1CC#N
Rotational constants A, B, C (GHz): 6.27941, 0.65726, 0.63537
Dipole moment mu (Debye): 4.1182
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1698.3969
Zero-point vibrational energy (Hartree): 0.134757
Internal energy at 0 K (Hartree): -380.822591
Internal energy at 298.15 K (Hartree): -380.813233
Enthalpy at 298.15 K (Hartree): -380.812289
Free energy at 298.15 K (Hartree): -380.858
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1710.138355029
Atomization energy at 298.15 K (kcal/mol): -1719.3759150181
Atomization enthalpy at 298.15 K (kcal/mol): -1728.858831026
Atomization free energy at 298.15 K (kcal/mol): -1596.113694639