Molecule SMILES: C#CC12C3CC1N=CN23
Rotational constants A, B, C (GHz): 3.41916, 1.5312, 1.43998
Dipole moment mu (Debye): 1.8393
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 939.4621
Zero-point vibrational energy (Hartree): 0.113637
Internal energy at 0 K (Hartree): -379.591202
Internal energy at 298.15 K (Hartree): -379.584483
Enthalpy at 298.15 K (Hartree): -379.583539
Free energy at 298.15 K (Hartree): -379.622125
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1565.2822949421
Atomization energy at 298.15 K (kcal/mol): -1574.3987456941
Atomization enthalpy at 298.15 K (kcal/mol): -1582.695669692
Atomization free energy at 298.15 K (kcal/mol): -1461.8135909501