Molecule SMILES: NC(C#N)C12CCC1O2
Rotational constants A, B, C (GHz): 2.70708, 1.30374, 1.10051
Dipole moment mu (Debye): 1.0988
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1143.197
Zero-point vibrational energy (Hartree): 0.135882
Internal energy at 0 K (Hartree): -417.970199
Internal energy at 298.15 K (Hartree): -417.961579
Enthalpy at 298.15 K (Hartree): -417.960635
Free energy at 298.15 K (Hartree): -418.003911
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1666.087850738
Atomization energy at 298.15 K (kcal/mol): -1675.78788486
Atomization enthalpy at 298.15 K (kcal/mol): -1685.270800868
Atomization free energy at 298.15 K (kcal/mol): -1550.742283903