Molecule SMILES: COC1COC1CC#N
Rotational constants A, B, C (GHz): 3.49812, 0.93868, 0.78804
Dipole moment mu (Debye): 6.3642
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1433.5933
Zero-point vibrational energy (Hartree): 0.146294
Internal energy at 0 K (Hartree): -439.065352
Internal energy at 298.15 K (Hartree): -439.055926
Enthalpy at 298.15 K (Hartree): -439.054982
Free energy at 298.15 K (Hartree): -439.10096
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1737.7255331961
Atomization energy at 298.15 K (kcal/mol): -1747.808347808
Atomization enthalpy at 298.15 K (kcal/mol): -1757.884259821
Atomization free energy at 298.15 K (kcal/mol): -1616.936325786