Molecule SMILES: C#CCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.87171, 1.7402, 1.2801
Dipole moment mu (Debye): 4.81
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 950.7575
Zero-point vibrational energy (Hartree): 0.106112
Internal energy at 0 K (Hartree): -341.529504
Internal energy at 298.15 K (Hartree): -341.521574
Enthalpy at 298.15 K (Hartree): -341.52063
Free energy at 298.15 K (Hartree): -341.562185
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1430.414295608
Atomization energy at 298.15 K (kcal/mol): -1437.881652708
Atomization enthalpy at 298.15 K (kcal/mol): -1445.58620821
Atomization free energy at 298.15 K (kcal/mol): -1337.1758708431