Molecule SMILES: OC12CN3C1C(C#N)C23
Rotational constants A, B, C (GHz): 3.43572, 1.49939, 1.1974
Dipole moment mu (Debye): 3.9303
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 997.2844
Zero-point vibrational energy (Hartree): 0.112729
Internal energy at 0 K (Hartree): -416.717771
Internal energy at 298.15 K (Hartree): -416.710476
Enthalpy at 298.15 K (Hartree): -416.709532
Free energy at 298.15 K (Hartree): -416.749485
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1508.0296288001
Atomization energy at 298.15 K (kcal/mol): -1516.7840068591
Atomization enthalpy at 298.15 K (kcal/mol): -1525.080930857
Atomization free energy at 298.15 K (kcal/mol): -1404.801260755