Molecule SMILES: C#CC1N=C2CC3C1N23
Rotational constants A, B, C (GHz): 4.05083, 1.37264, 1.30973
Dipole moment mu (Debye): 2.2908
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 985.1134
Zero-point vibrational energy (Hartree): 0.112539
Internal energy at 0 K (Hartree): -379.524281
Internal energy at 298.15 K (Hartree): -379.51741
Enthalpy at 298.15 K (Hartree): -379.516465
Free energy at 298.15 K (Hartree): -379.555523
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1523.288765153
Atomization energy at 298.15 K (kcal/mol): -1532.309834537
Atomization enthalpy at 298.15 K (kcal/mol): -1540.606131026
Atomization free energy at 298.15 K (kcal/mol): -1420.020236532