Molecule SMILES: CC1C2C=C(CN12)C#C
Rotational constants A, B, C (GHz): 3.57355, 1.14385, 1.0987
Dipole moment mu (Debye): 1.2896
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1178.5079
Zero-point vibrational energy (Hartree): 0.147419
Internal energy at 0 K (Hartree): -364.76597
Internal energy at 298.15 K (Hartree): -364.757764
Enthalpy at 298.15 K (Hartree): -364.75682
Free energy at 298.15 K (Hartree): -364.798469
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1823.212339284
Atomization energy at 298.15 K (kcal/mol): -1834.0619698941
Atomization enthalpy at 298.15 K (kcal/mol): -1844.137881907
Atomization free energy at 298.15 K (kcal/mol): -1700.9842537371