Molecule SMILES: NC1C2C(O)CC12C#N
Rotational constants A, B, C (GHz): 3.17884, 1.25184, 1.05973
Dipole moment mu (Debye): 3.6296
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1135.3797
Zero-point vibrational energy (Hartree): 0.13761
Internal energy at 0 K (Hartree): -417.987394
Internal energy at 298.15 K (Hartree): -417.979258
Enthalpy at 298.15 K (Hartree): -417.978314
Free energy at 298.15 K (Hartree): -418.019853
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1676.877867993
Atomization energy at 298.15 K (kcal/mol): -1686.881616471
Atomization enthalpy at 298.15 K (kcal/mol): -1696.364532479
Atomization free energy at 298.15 K (kcal/mol): -1560.746032381