Molecule SMILES: NC1(CC2CC1N2)C#N
Rotational constants A, B, C (GHz): 2.86576, 1.56195, 1.32824
Dipole moment mu (Debye): 4.4104
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1005.8803
Zero-point vibrational energy (Hartree): 0.151044
Internal energy at 0 K (Hartree): -398.107498
Internal energy at 298.15 K (Hartree): -398.099998
Enthalpy at 298.15 K (Hartree): -398.099054
Free energy at 298.15 K (Hartree): -398.139119
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1739.9732704341
Atomization energy at 298.15 K (kcal/mol): -1751.2646673801
Atomization enthalpy at 298.15 K (kcal/mol): -1761.340579393
Atomization free energy at 298.15 K (kcal/mol): -1616.578018147