Molecule SMILES: C#CC12C3C1C1CC3N21
Rotational constants A, B, C (GHz): 5.08496, 1.31843, 1.31104
Dipole moment mu (Debye): 2.091
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 993.7616
Zero-point vibrational energy (Hartree): 0.125243
Internal energy at 0 K (Hartree): -363.487917
Internal energy at 298.15 K (Hartree): -363.481339
Enthalpy at 298.15 K (Hartree): -363.480395
Free energy at 298.15 K (Hartree): -363.518651
Heat capacity at 298.15 K (cal/mol K): 27.226
Atomization energy at 0 K (kcal/mol): -1649.074199221
Atomization energy at 298.15 K (kcal/mol): -1659.1683089951
Atomization enthalpy at 298.15 K (kcal/mol): -1668.058228998
Atomization free energy at 298.15 K (kcal/mol): -1539.109522061