Molecule SMILES: OC1C2OCCC12C#N
Rotational constants A, B, C (GHz): 2.65279, 1.48696, 1.21685
Dipole moment mu (Debye): 3.7447
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1038.789
Zero-point vibrational energy (Hartree): 0.125489
Internal energy at 0 K (Hartree): -437.879305
Internal energy at 298.15 K (Hartree): -437.871642
Enthalpy at 298.15 K (Hartree): -437.870698
Free energy at 298.15 K (Hartree): -437.911451
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1621.3219861871
Atomization energy at 298.15 K (kcal/mol): -1630.7339936781
Atomization enthalpy at 298.15 K (kcal/mol): -1639.623913681
Atomization free energy at 298.15 K (kcal/mol): -1511.731304391