Molecule SMILES: CC1(C#N)C2CN=CN12
Rotational constants A, B, C (GHz): 3.91319, 1.24402, 1.19957
Dipole moment mu (Debye): 3.0639
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1056.5057
Zero-point vibrational energy (Hartree): 0.125244
Internal energy at 0 K (Hartree): -396.923036
Internal energy at 298.15 K (Hartree): -396.91529
Enthalpy at 298.15 K (Hartree): -396.914346
Free energy at 298.15 K (Hartree): -396.955109
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1624.5643251901
Atomization energy at 298.15 K (kcal/mol): -1633.9242494341
Atomization enthalpy at 298.15 K (kcal/mol): -1642.814169437
Atomization free energy at 298.15 K (kcal/mol): -1514.823668743