Molecule SMILES: C#CCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.25154, 0.83018, 0.69903
Dipole moment mu (Debye): 3.1472
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1558.9475
Zero-point vibrational energy (Hartree): 0.134298
Internal energy at 0 K (Hartree): -380.815335
Internal energy at 298.15 K (Hartree): -380.806069
Enthalpy at 298.15 K (Hartree): -380.805125
Free energy at 298.15 K (Hartree): -380.850305
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1705.585149725
Atomization energy at 298.15 K (kcal/mol): -1714.880440542
Atomization enthalpy at 298.15 K (kcal/mol): -1724.36335655
Atomization free energy at 298.15 K (kcal/mol): -1591.285012884