Molecule SMILES: C#CC1(CC1)C#CC#N
Rotational constants A, B, C (GHz): 3.30769, 0.83863, 0.70587
Dipole moment mu (Debye): 5.4591
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1521.7949
Zero-point vibrational energy (Hartree): 0.099202
Internal energy at 0 K (Hartree): -362.350706
Internal energy at 298.15 K (Hartree): -362.34197
Enthalpy at 298.15 K (Hartree): -362.341026
Free energy at 298.15 K (Hartree): -362.384615
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1563.3156817361
Atomization energy at 298.15 K (kcal/mol): -1570.2785216001
Atomization enthalpy at 298.15 K (kcal/mol): -1577.982449593
Atomization free energy at 298.15 K (kcal/mol): -1468.7143074231