Molecule SMILES: C#CC1(C#C)C2CN1C2
Rotational constants A, B, C (GHz): 2.21446, 1.99629, 1.1934
Dipole moment mu (Debye): 1.724
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1027.8063
Zero-point vibrational energy (Hartree): 0.122628
Internal energy at 0 K (Hartree): -363.44864
Internal energy at 298.15 K (Hartree): -363.440711
Enthalpy at 298.15 K (Hartree): -363.439767
Free energy at 298.15 K (Hartree): -363.480676
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1624.4275282281
Atomization energy at 298.15 K (kcal/mol): -1633.6738733431
Atomization enthalpy at 298.15 K (kcal/mol): -1642.563793346
Atomization free energy at 298.15 K (kcal/mol): -1515.2798677861