Molecule SMILES: CC12CN3C1C3(C2)C#C
Rotational constants A, B, C (GHz): 4.27321, 1.21119, 1.09813
Dipole moment mu (Debye): 2.2977
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1145.77
Zero-point vibrational energy (Hartree): 0.14663
Internal energy at 0 K (Hartree): -364.717283
Internal energy at 298.15 K (Hartree): -364.709284
Enthalpy at 298.15 K (Hartree): -364.70834
Free energy at 298.15 K (Hartree): -364.749297
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1792.660808601
Atomization energy at 298.15 K (kcal/mol): -1803.6403335741
Atomization enthalpy at 298.15 K (kcal/mol): -1813.716245587
Atomization free energy at 298.15 K (kcal/mol): -1670.128381189