Molecule SMILES: C#CCC1NCC1C#N
Rotational constants A, B, C (GHz): 2.98139, 1.07107, 0.85747
Dipole moment mu (Debye): 4.5365
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1324.3306
Zero-point vibrational energy (Hartree): 0.135746
Internal energy at 0 K (Hartree): -380.825572
Internal energy at 298.15 K (Hartree): -380.81669
Enthalpy at 298.15 K (Hartree): -380.815746
Free energy at 298.15 K (Hartree): -380.859796
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1712.0089593581
Atomization energy at 298.15 K (kcal/mol): -1721.5452136311
Atomization enthalpy at 298.15 K (kcal/mol): -1731.028129639
Atomization free energy at 298.15 K (kcal/mol): -1597.2407008031