Molecule SMILES: NC1C(NC11CC1)C#N
Rotational constants A, B, C (GHz): 2.9377, 1.18674, 0.97492
Dipole moment mu (Debye): 4.5384
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1233.1659
Zero-point vibrational energy (Hartree): 0.148322
Internal energy at 0 K (Hartree): -398.092874
Internal energy at 298.15 K (Hartree): -398.08408
Enthalpy at 298.15 K (Hartree): -398.083136
Free energy at 298.15 K (Hartree): -398.127054
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1730.796578818
Atomization energy at 298.15 K (kcal/mol): -1741.275979118
Atomization enthalpy at 298.15 K (kcal/mol): -1751.351891131
Atomization free energy at 298.15 K (kcal/mol): -1609.007122062