Molecule SMILES: NC1(CN2CCC12)C#N
Rotational constants A, B, C (GHz): 3.35508, 1.26547, 1.19577
Dipole moment mu (Debye): 3.6038
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1097.601
Zero-point vibrational energy (Hartree): 0.149247
Internal energy at 0 K (Hartree): -398.085381
Internal energy at 298.15 K (Hartree): -398.077161
Enthalpy at 298.15 K (Hartree): -398.076217
Free energy at 298.15 K (Hartree): -398.118574
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1726.094653881
Atomization energy at 298.15 K (kcal/mol): -1736.934244347
Atomization enthalpy at 298.15 K (kcal/mol): -1747.01015636
Atomization free energy at 298.15 K (kcal/mol): -1603.685845742