Molecule SMILES: C(Cn1nnnn1)C#N
Rotational constants A, B, C (GHz): 7.27267, 0.76715, 0.73395
Dipole moment mu (Debye): 0.9648
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.3343
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1423.4014
Zero-point vibrational energy (Hartree): 0.090036
Internal energy at 0 K (Hartree): -445.064522
Internal energy at 298.15 K (Hartree): -445.056782
Enthalpy at 298.15 K (Hartree): -445.055838
Free energy at 298.15 K (Hartree): -445.098766
Heat capacity at 298.15 K (cal/mol K): 25.855
Atomization energy at 0 K (kcal/mol): -1267.535549532
Atomization energy at 298.15 K (kcal/mol): -1274.231698071
Atomization enthalpy at 298.15 K (kcal/mol): -1281.342630059
Atomization free energy at 298.15 K (kcal/mol): -1178.289337025