Molecule SMILES: OC(C#N)C12CCC1N2
Rotational constants A, B, C (GHz): 2.66634, 1.32441, 1.10246
Dipole moment mu (Debye): 3.5742
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1135.3386
Zero-point vibrational energy (Hartree): 0.136129
Internal energy at 0 K (Hartree): -417.968197
Internal energy at 298.15 K (Hartree): -417.959679
Enthalpy at 298.15 K (Hartree): -417.958735
Free energy at 298.15 K (Hartree): -418.001773
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1664.83157772
Atomization energy at 298.15 K (kcal/mol): -1674.5956177601
Atomization enthalpy at 298.15 K (kcal/mol): -1684.078533768
Atomization free energy at 298.15 K (kcal/mol): -1549.400669661