Molecule SMILES: CC1(CC1)NC(=N)C#N
Rotational constants A, B, C (GHz): 3.45794, 0.9578, 0.91116
Dipole moment mu (Debye): 3.0398
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1345.6018
Zero-point vibrational energy (Hartree): 0.147025
Internal energy at 0 K (Hartree): -398.132701
Internal energy at 298.15 K (Hartree): -398.12331
Enthalpy at 298.15 K (Hartree): -398.122366
Free energy at 298.15 K (Hartree): -398.167104
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -1755.788379761
Atomization energy at 298.15 K (kcal/mol): -1765.8931571881
Atomization enthalpy at 298.15 K (kcal/mol): -1775.969069201
Atomization free energy at 298.15 K (kcal/mol): -1634.138857512