Molecule SMILES: OC1C2CN2C1CC#N
Rotational constants A, B, C (GHz): 3.13946, 1.17818, 0.98466
Dipole moment mu (Debye): 6.1329
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1193.4587
Zero-point vibrational energy (Hartree): 0.136041
Internal energy at 0 K (Hartree): -417.965705
Internal energy at 298.15 K (Hartree): -417.957249
Enthalpy at 298.15 K (Hartree): -417.956305
Free energy at 298.15 K (Hartree): -417.999474
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1663.2678252921
Atomization energy at 298.15 K (kcal/mol): -1673.0707708901
Atomization enthalpy at 298.15 K (kcal/mol): -1682.553686898
Atomization free energy at 298.15 K (kcal/mol): -1547.95802647