Molecule SMILES: CC1C2CC3N2C13C#N
Rotational constants A, B, C (GHz): 2.7559, 1.61014, 1.22413
Dipole moment mu (Debye): 4.9165
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1036.9304
Zero-point vibrational energy (Hartree): 0.137243
Internal energy at 0 K (Hartree): -380.830599
Internal energy at 298.15 K (Hartree): -380.82303
Enthalpy at 298.15 K (Hartree): -380.822086
Free energy at 298.15 K (Hartree): -380.862547
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1715.163447101
Atomization energy at 298.15 K (kcal/mol): -1725.5236206911
Atomization enthalpy at 298.15 K (kcal/mol): -1735.006536699
Atomization free energy at 298.15 K (kcal/mol): -1598.9669780621