Molecule SMILES: CC#CCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.64516, 0.9595, 0.81006
Dipole moment mu (Debye): 4.7034
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1471.7727
Zero-point vibrational energy (Hartree): 0.134515
Internal energy at 0 K (Hartree): -380.830507
Internal energy at 298.15 K (Hartree): -380.820745
Enthalpy at 298.15 K (Hartree): -380.819801
Free energy at 298.15 K (Hartree): -380.867013
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1715.1057162731
Atomization energy at 298.15 K (kcal/mol): -1724.0897626261
Atomization enthalpy at 298.15 K (kcal/mol): -1733.572678634
Atomization free energy at 298.15 K (kcal/mol): -1601.7694332561