Molecule SMILES: C#CC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.47181, 1.32688, 1.02433
Dipole moment mu (Debye): 3.9051
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1155.7976
Zero-point vibrational energy (Hartree): 0.097978
Internal energy at 0 K (Hartree): -362.338374
Internal energy at 298.15 K (Hartree): -362.329524
Enthalpy at 298.15 K (Hartree): -362.32858
Free energy at 298.15 K (Hartree): -362.371847
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1555.577240748
Atomization energy at 298.15 K (kcal/mol): -1562.4685445861
Atomization enthalpy at 298.15 K (kcal/mol): -1570.172472579
Atomization free energy at 298.15 K (kcal/mol): -1460.7022725111