Molecule SMILES: c1c(coc1C#N)CO
Rotational constants A, B, C (GHz): 6.66988, 0.83124, 0.74824
Dipole moment mu (Debye): 4.1012
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1407.9191
Zero-point vibrational energy (Hartree): 0.101672
Internal energy at 0 K (Hartree): -436.718023
Internal energy at 298.15 K (Hartree): -436.710039
Enthalpy at 298.15 K (Hartree): -436.709095
Free energy at 298.15 K (Hartree): -436.751219
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1520.4586995631
Atomization energy at 298.15 K (kcal/mol): -1527.892171177
Atomization enthalpy at 298.15 K (kcal/mol): -1535.59609917
Atomization free energy at 298.15 K (kcal/mol): -1424.897863989