Molecule SMILES: CC1C2CN3C2C13C#N
Rotational constants A, B, C (GHz): 2.73625, 1.63059, 1.23926
Dipole moment mu (Debye): 5.2844
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1029.1446
Zero-point vibrational energy (Hartree): 0.136931
Internal energy at 0 K (Hartree): -380.81837
Internal energy at 298.15 K (Hartree): -380.810805
Enthalpy at 298.15 K (Hartree): -380.809861
Free energy at 298.15 K (Hartree): -380.850312
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1707.48963954
Atomization energy at 298.15 K (kcal/mol): -1717.8523231661
Atomization enthalpy at 298.15 K (kcal/mol): -1727.335239174
Atomization free energy at 298.15 K (kcal/mol): -1591.289405447