Molecule SMILES: C#CC12C=CC3C1CN23
Rotational constants A, B, C (GHz): 3.22808, 1.81112, 1.33883
Dipole moment mu (Debye): 1.6767
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 939.4554
Zero-point vibrational energy (Hartree): 0.124641
Internal energy at 0 K (Hartree): -363.490151
Internal energy at 298.15 K (Hartree): -363.48334
Enthalpy at 298.15 K (Hartree): -363.482396
Free energy at 298.15 K (Hartree): -363.520969
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1650.4760543271
Atomization energy at 298.15 K (kcal/mol): -1660.4239545041
Atomization enthalpy at 298.15 K (kcal/mol): -1669.313874507
Atomization free energy at 298.15 K (kcal/mol): -1540.5640879231