Molecule SMILES: C#CC1(C#C)C2CCN12
Rotational constants A, B, C (GHz): 2.54947, 1.60621, 1.15201
Dipole moment mu (Debye): 1.8408
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1073.9955
Zero-point vibrational energy (Hartree): 0.122062
Internal energy at 0 K (Hartree): -363.486593
Internal energy at 298.15 K (Hartree): -363.478284
Enthalpy at 298.15 K (Hartree): -363.47734
Free energy at 298.15 K (Hartree): -363.519066
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1648.2433773051
Atomization energy at 298.15 K (kcal/mol): -1657.2512690001
Atomization enthalpy at 298.15 K (kcal/mol): -1666.141189003
Atomization free energy at 298.15 K (kcal/mol): -1539.3699382961