Molecule SMILES: C#CC1CN1
Rotational constants A, B, C (GHz): 17.05252, 3.4088, 3.26202
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 45.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 408.3613
Zero-point vibrational energy (Hartree): 0.079399
Internal energy at 0 K (Hartree): -210.001565
Internal energy at 298.15 K (Hartree): -209.996559
Enthalpy at 298.15 K (Hartree): -209.995615
Free energy at 298.15 K (Hartree): -210.029132
Heat capacity at 298.15 K (cal/mol K): 17.704
Atomization energy at 0 K (kcal/mol): -959.618765759
Atomization energy at 298.15 K (kcal/mol): -965.365493181
Atomization enthalpy at 298.15 K (kcal/mol): -970.69994719
Atomization free energy at 298.15 K (kcal/mol): -897.546202988