Molecule SMILES: OC12CN3C1CC23C#N
Rotational constants A, B, C (GHz): 2.61859, 1.58453, 1.47099
Dipole moment mu (Debye): 3.4629
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 951.4729
Zero-point vibrational energy (Hartree): 0.112765
Internal energy at 0 K (Hartree): -416.72238
Internal energy at 298.15 K (Hartree): -416.715052
Enthalpy at 298.15 K (Hartree): -416.714107
Free energy at 298.15 K (Hartree): -416.754012
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1510.921817781
Atomization energy at 298.15 K (kcal/mol): -1519.655488043
Atomization enthalpy at 298.15 K (kcal/mol): -1527.951784532
Atomization free energy at 298.15 K (kcal/mol): -1407.641993998