Molecule SMILES: C1CC1(C#N)OCC#N
Rotational constants A, B, C (GHz): 2.51091, 1.25496, 1.05355
Dipole moment mu (Debye): 2.4752
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1158.6197
Zero-point vibrational energy (Hartree): 0.111295
Internal energy at 0 K (Hartree): -416.799067
Internal energy at 298.15 K (Hartree): -416.790354
Enthalpy at 298.15 K (Hartree): -416.78941
Free energy at 298.15 K (Hartree): -416.833328
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1559.043600464
Atomization energy at 298.15 K (kcal/mol): -1566.908170761
Atomization enthalpy at 298.15 K (kcal/mol): -1575.205094759
Atomization free energy at 298.15 K (kcal/mol): -1457.413497842