Molecule SMILES: NC1C2CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.504, 1.64534, 1.22781
Dipole moment mu (Debye): 2.1847
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1027.8756
Zero-point vibrational energy (Hartree): 0.137989
Internal energy at 0 K (Hartree): -417.98687
Internal energy at 298.15 K (Hartree): -417.97915
Enthalpy at 298.15 K (Hartree): -417.978206
Free energy at 298.15 K (Hartree): -418.018886
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1676.5490532771
Atomization energy at 298.15 K (kcal/mol): -1686.8138454991
Atomization enthalpy at 298.15 K (kcal/mol): -1696.296761507
Atomization free energy at 298.15 K (kcal/mol): -1560.139231178