Molecule SMILES: CC(C#N)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.08156, 1.46044, 1.25704
Dipole moment mu (Debye): 3.2428
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.3043
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1077.7318
Zero-point vibrational energy (Hartree): 0.110801
Internal energy at 0 K (Hartree): -416.798798
Internal energy at 298.15 K (Hartree): -416.789803
Enthalpy at 298.15 K (Hartree): -416.788859
Free energy at 298.15 K (Hartree): -416.832735
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1558.874800543
Atomization energy at 298.15 K (kcal/mol): -1566.562413302
Atomization enthalpy at 298.15 K (kcal/mol): -1574.8593373
Atomization free energy at 298.15 K (kcal/mol): -1457.041385005