Molecule SMILES: CN1C2C3OC2(C#N)C13
Rotational constants A, B, C (GHz): 2.48815, 1.87082, 1.2266
Dipole moment mu (Debye): 3.595
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 985.3421
Zero-point vibrational energy (Hartree): 0.111422
Internal energy at 0 K (Hartree): -416.688513
Internal energy at 298.15 K (Hartree): -416.681137
Enthalpy at 298.15 K (Hartree): -416.680193
Free energy at 298.15 K (Hartree): -416.72028
Heat capacity at 298.15 K (cal/mol K): 28.277
Atomization energy at 0 K (kcal/mol): -1489.669970478
Atomization energy at 298.15 K (kcal/mol): -1498.373520308
Atomization enthalpy at 298.15 K (kcal/mol): -1506.670444306
Atomization free energy at 298.15 K (kcal/mol): -1386.47486041