Molecule SMILES: c1coc(c1C=O)C#N
Rotational constants A, B, C (GHz): 2.29911, 1.59895, 0.94307
Dipole moment mu (Debye): 3.6825
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1115.7473
Zero-point vibrational energy (Hartree): 0.0781
Internal energy at 0 K (Hartree): -435.534643
Internal energy at 298.15 K (Hartree): -435.527337
Enthalpy at 298.15 K (Hartree): -435.526393
Free energy at 298.15 K (Hartree): -435.566974
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1405.7287190571
Atomization energy at 298.15 K (kcal/mol): -1411.810536285
Atomization enthalpy at 298.15 K (kcal/mol): -1418.328472268
Atomization free energy at 298.15 K (kcal/mol): -1322.99604997