Molecule SMILES: CC1(C#N)C(N)C1N
Rotational constants A, B, C (GHz): 3.10148, 1.51025, 1.43523
Dipole moment mu (Debye): 5.2817
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 967.3922
Zero-point vibrational energy (Hartree): 0.142385
Internal energy at 0 K (Hartree): -360.031565
Internal energy at 298.15 K (Hartree): -360.02253
Enthalpy at 298.15 K (Hartree): -360.021586
Free energy at 298.15 K (Hartree): -360.064797
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1596.172680485
Atomization energy at 298.15 K (kcal/mol): -1605.6116708631
Atomization enthalpy at 298.15 K (kcal/mol): -1615.09521438
Atomization free energy at 298.15 K (kcal/mol): -1482.915463602