Molecule SMILES: CC1(N)C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.28375, 1.5535, 1.36616
Dipole moment mu (Debye): 5.1513
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1047.932
Zero-point vibrational energy (Hartree): 0.148702
Internal energy at 0 K (Hartree): -398.065934
Internal energy at 298.15 K (Hartree): -398.057485
Enthalpy at 298.15 K (Hartree): -398.056541
Free energy at 298.15 K (Hartree): -398.098651
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1713.8914863581
Atomization energy at 298.15 K (kcal/mol): -1724.587377263
Atomization enthalpy at 298.15 K (kcal/mol): -1734.663289276
Atomization free energy at 298.15 K (kcal/mol): -1591.1839839351