Molecule SMILES: CC1C=C(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.61188, 1.1931, 0.99353
Dipole moment mu (Debye): 1.0794
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1215.2856
Zero-point vibrational energy (Hartree): 0.147279
Internal energy at 0 K (Hartree): -364.765212
Internal energy at 298.15 K (Hartree): -364.75698
Enthalpy at 298.15 K (Hartree): -364.756035
Free energy at 298.15 K (Hartree): -364.797724
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1822.7366874621
Atomization energy at 298.15 K (kcal/mol): -1833.5700028381
Atomization enthalpy at 298.15 K (kcal/mol): -1843.645287342
Atomization free energy at 298.15 K (kcal/mol): -1700.5167595321