Molecule SMILES: CC1C2C3NC3(C#N)C12
Rotational constants A, B, C (GHz): 2.48892, 1.711, 1.21824
Dipole moment mu (Debye): 5.1895
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1035.9508
Zero-point vibrational energy (Hartree): 0.13715
Internal energy at 0 K (Hartree): -380.824913
Internal energy at 298.15 K (Hartree): -380.817185
Enthalpy at 298.15 K (Hartree): -380.816241
Free energy at 298.15 K (Hartree): -380.857055
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1711.595430927
Atomization energy at 298.15 K (kcal/mol): -1721.8558305861
Atomization enthalpy at 298.15 K (kcal/mol): -1731.338746594
Atomization free energy at 298.15 K (kcal/mol): -1595.520698634