Molecule SMILES: C#CC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 2.49622, 1.32363, 1.02715
Dipole moment mu (Debye): 3.7199
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1153.6845
Zero-point vibrational energy (Hartree): 0.09796
Internal energy at 0 K (Hartree): -362.338476
Internal energy at 298.15 K (Hartree): -362.329631
Enthalpy at 298.15 K (Hartree): -362.328686
Free energy at 298.15 K (Hartree): -362.371943
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1555.6412466661
Atomization energy at 298.15 K (kcal/mol): -1562.5356880491
Atomization enthalpy at 298.15 K (kcal/mol): -1570.238988533
Atomization free energy at 298.15 K (kcal/mol): -1460.7625133751