Molecule SMILES: NC1(CC2(CO2)C1)C#N
Rotational constants A, B, C (GHz): 3.00922, 1.21623, 1.01932
Dipole moment mu (Debye): 1.3445
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1179.1334
Zero-point vibrational energy (Hartree): 0.13558
Internal energy at 0 K (Hartree): -417.979375
Internal energy at 298.15 K (Hartree): -417.970874
Enthalpy at 298.15 K (Hartree): -417.96993
Free energy at 298.15 K (Hartree): -418.012694
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1671.845873322
Atomization energy at 298.15 K (kcal/mol): -1681.620581015
Atomization enthalpy at 298.15 K (kcal/mol): -1691.103497023
Atomization free energy at 298.15 K (kcal/mol): -1556.25369545