Molecule SMILES: c1coc(cc1=O)C#N
Rotational constants A, B, C (GHz): 3.66519, 1.23491, 0.92369
Dipole moment mu (Debye): 3.2627
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1135.7513
Zero-point vibrational energy (Hartree): 0.078838
Internal energy at 0 K (Hartree): -435.535053
Internal energy at 298.15 K (Hartree): -435.528076
Enthalpy at 298.15 K (Hartree): -435.527132
Free energy at 298.15 K (Hartree): -435.566825
Heat capacity at 298.15 K (cal/mol K): 25.621
Atomization energy at 0 K (kcal/mol): -1405.9859977471
Atomization energy at 298.15 K (kcal/mol): -1412.274265436
Atomization enthalpy at 298.15 K (kcal/mol): -1418.792201419
Atomization free energy at 298.15 K (kcal/mol): -1322.902551129