Molecule SMILES: NC(C#N)C12CC1CO2
Rotational constants A, B, C (GHz): 2.93413, 1.33043, 1.06643
Dipole moment mu (Debye): 3.6041
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1133.8322
Zero-point vibrational energy (Hartree): 0.136279
Internal energy at 0 K (Hartree): -417.962513
Internal energy at 298.15 K (Hartree): -417.954043
Enthalpy at 298.15 K (Hartree): -417.953099
Free energy at 298.15 K (Hartree): -417.995945
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1661.264816564
Atomization energy at 298.15 K (kcal/mol): -1671.058977036
Atomization enthalpy at 298.15 K (kcal/mol): -1680.541893044
Atomization free energy at 298.15 K (kcal/mol): -1545.743547209