Molecule SMILES: c1c(coc1C=O)C#N
Rotational constants A, B, C (GHz): 7.17629, 0.87304, 0.77835
Dipole moment mu (Debye): 0.8113
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1318.8503
Zero-point vibrational energy (Hartree): 0.078181
Internal energy at 0 K (Hartree): -435.537699
Internal energy at 298.15 K (Hartree): -435.530411
Enthalpy at 298.15 K (Hartree): -435.529466
Free energy at 298.15 K (Hartree): -435.569979
Heat capacity at 298.15 K (cal/mol K): 25.837
Atomization energy at 0 K (kcal/mol): -1407.646386561
Atomization energy at 298.15 K (kcal/mol): -1413.7394989511
Atomization enthalpy at 298.15 K (kcal/mol): -1420.256807425
Atomization free energy at 298.15 K (kcal/mol): -1324.8817145151