Molecule SMILES: C#CC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 2.51122, 1.59919, 1.25481
Dipole moment mu (Debye): 1.3064
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1063.2716
Zero-point vibrational energy (Hartree): 0.147171
Internal energy at 0 K (Hartree): -364.679065
Internal energy at 298.15 K (Hartree): -364.67124
Enthalpy at 298.15 K (Hartree): -364.670296
Free energy at 298.15 K (Hartree): -364.711099
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1768.678669639
Atomization energy at 298.15 K (kcal/mol): -1779.7673811781
Atomization enthalpy at 298.15 K (kcal/mol): -1789.843293191
Atomization free energy at 298.15 K (kcal/mol): -1646.158792407