Molecule SMILES: CC1N2CC(N)C12C#N
Rotational constants A, B, C (GHz): 2.18137, 1.48166, 1.23408
Dipole moment mu (Debye): 5.7058
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1113.3826
Zero-point vibrational energy (Hartree): 0.14822
Internal energy at 0 K (Hartree): -398.088276
Internal energy at 298.15 K (Hartree): -398.079463
Enthalpy at 298.15 K (Hartree): -398.078519
Free energy at 298.15 K (Hartree): -398.121456
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1727.911292436
Atomization energy at 298.15 K (kcal/mol): -1738.378770065
Atomization enthalpy at 298.15 K (kcal/mol): -1748.454682078
Atomization free energy at 298.15 K (kcal/mol): -1605.4943266801