Molecule SMILES: OC12C3OC3C1C2C#N
Rotational constants A, B, C (GHz): 2.6074, 1.69867, 1.29207
Dipole moment mu (Debye): 4.8927
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 960.6076
Zero-point vibrational energy (Hartree): 0.099561
Internal energy at 0 K (Hartree): -436.600323
Internal energy at 298.15 K (Hartree): -436.59293
Enthalpy at 298.15 K (Hartree): -436.591986
Free energy at 298.15 K (Hartree): -436.631986
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1446.6008902631
Atomization energy at 298.15 K (kcal/mol): -1454.405219696
Atomization enthalpy at 298.15 K (kcal/mol): -1462.109147689
Atomization free energy at 298.15 K (kcal/mol): -1350.078083392