Molecule SMILES: C#CC12C3C=CC1CN23
Rotational constants A, B, C (GHz): 3.37487, 1.49257, 1.4185
Dipole moment mu (Debye): 1.617
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 968.3408
Zero-point vibrational energy (Hartree): 0.125163
Internal energy at 0 K (Hartree): -363.529763
Internal energy at 298.15 K (Hartree): -363.522852
Enthalpy at 298.15 K (Hartree): -363.521907
Free energy at 298.15 K (Hartree): -363.560792
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1675.3329408351
Atomization energy at 298.15 K (kcal/mol): -1685.2180901121
Atomization enthalpy at 298.15 K (kcal/mol): -1694.107382606
Atomization free energy at 298.15 K (kcal/mol): -1565.5533788301