Molecule SMILES: CC(C#N)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.56753, 1.24665, 1.04982
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1192.3168
Zero-point vibrational energy (Hartree): 0.14625
Internal energy at 0 K (Hartree): -398.156552
Internal energy at 298.15 K (Hartree): -398.146434
Enthalpy at 298.15 K (Hartree): -398.14549
Free energy at 298.15 K (Hartree): -398.191153
Heat capacity at 298.15 K (cal/mol K): 36.672
Atomization energy at 0 K (kcal/mol): -1770.75509692
Atomization energy at 298.15 K (kcal/mol): -1780.4036753041
Atomization enthalpy at 298.15 K (kcal/mol): -1790.479587317
Atomization free energy at 298.15 K (kcal/mol): -1649.229821453