Molecule SMILES: COC(C#N)C1(N)CC1
Rotational constants A, B, C (GHz): 2.24489, 1.31405, 1.05379
Dipole moment mu (Debye): 4.2299
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1236.712
Zero-point vibrational energy (Hartree): 0.157552
Internal energy at 0 K (Hartree): -419.18197
Internal energy at 298.15 K (Hartree): -419.171969
Enthalpy at 298.15 K (Hartree): -419.171024
Free energy at 298.15 K (Hartree): -419.216964
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -1798.633439263
Atomization energy at 298.15 K (kcal/mol): -1809.2439889441
Atomization enthalpy at 298.15 K (kcal/mol): -1819.912269453
Atomization free energy at 298.15 K (kcal/mol): -1670.721377194