Molecule SMILES: CC12CN1C(CC2)C#C
Rotational constants A, B, C (GHz): 2.73596, 1.31256, 1.2284
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1147.8599
Zero-point vibrational energy (Hartree): 0.17078
Internal energy at 0 K (Hartree): -365.968579
Internal energy at 298.15 K (Hartree): -365.959983
Enthalpy at 298.15 K (Hartree): -365.959039
Free energy at 298.15 K (Hartree): -366.001429
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1950.008690351
Atomization energy at 298.15 K (kcal/mol): -1962.3906979391
Atomization enthalpy at 298.15 K (kcal/mol): -1973.652601962
Atomization free energy at 298.15 K (kcal/mol): -1814.629898691