Molecule SMILES: C#CC1NC1C1CN1
Rotational constants A, B, C (GHz): 3.62748, 1.67203, 1.31883
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 940.3201
Zero-point vibrational energy (Hartree): 0.130875
Internal energy at 0 K (Hartree): -342.688594
Internal energy at 298.15 K (Hartree): -342.680954
Enthalpy at 298.15 K (Hartree): -342.680009
Free energy at 298.15 K (Hartree): -342.720764
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1529.902082504
Atomization energy at 298.15 K (kcal/mol): -1539.328522702
Atomization enthalpy at 298.15 K (kcal/mol): -1548.218442705
Atomization free energy at 298.15 K (kcal/mol): -1422.972038868