Molecule SMILES: CC(C(N)C#N)C1CN1
Rotational constants A, B, C (GHz): 2.95087, 1.06038, 0.84077
Dipole moment mu (Debye): 3.8016
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1373.222
Zero-point vibrational energy (Hartree): 0.171265
Internal energy at 0 K (Hartree): -399.305989
Internal energy at 298.15 K (Hartree): -399.296199
Enthalpy at 298.15 K (Hartree): -399.295255
Free energy at 298.15 K (Hartree): -399.340702
Heat capacity at 298.15 K (cal/mol K): 35.994
Atomization energy at 0 K (kcal/mol): -1864.185539439
Atomization energy at 298.15 K (kcal/mol): -1875.817046263
Atomization enthalpy at 298.15 K (kcal/mol): -1887.078950286
Atomization free energy at 298.15 K (kcal/mol): -1729.3595832081