Molecule SMILES: C#CC12C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.97667, 1.48154, 1.38429
Dipole moment mu (Debye): 1.9463
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 958.1303
Zero-point vibrational energy (Hartree): 0.125229
Internal energy at 0 K (Hartree): -363.519521
Internal energy at 298.15 K (Hartree): -363.512909
Enthalpy at 298.15 K (Hartree): -363.511965
Free energy at 298.15 K (Hartree): -363.550263
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1668.9059936571
Atomization energy at 298.15 K (kcal/mol): -1678.9787681251
Atomization enthalpy at 298.15 K (kcal/mol): -1687.868688128
Atomization free energy at 298.15 K (kcal/mol): -1558.9463365691