Molecule SMILES: CC#CC1C2CN=CN12
Rotational constants A, B, C (GHz): 3.23257, 1.15188, 1.05149
Dipole moment mu (Debye): 1.996
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1217.0424
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -380.826959
Internal energy at 298.15 K (Hartree): -380.81854
Enthalpy at 298.15 K (Hartree): -380.817596
Free energy at 298.15 K (Hartree): -380.86137
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1712.8793143411
Atomization energy at 298.15 K (kcal/mol): -1722.7061052811
Atomization enthalpy at 298.15 K (kcal/mol): -1732.189021289
Atomization free energy at 298.15 K (kcal/mol): -1598.2283999691