Molecule SMILES: CC#CC1=CC2CN2C1
Rotational constants A, B, C (GHz): 5.94218, 0.7805, 0.73565
Dipole moment mu (Debye): 1.7591
Isotropic polarizability alpha (Bohr^3): 93.42
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1576.1676
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -364.775777
Internal energy at 298.15 K (Hartree): -364.767184
Enthalpy at 298.15 K (Hartree): -364.76624
Free energy at 298.15 K (Hartree): -364.810367
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1829.3663200471
Atomization energy at 298.15 K (kcal/mol): -1839.9731046741
Atomization enthalpy at 298.15 K (kcal/mol): -1850.049016687
Atomization free energy at 298.15 K (kcal/mol): -1708.4503558191