Molecule SMILES: c1coc(n1)C#N
Rotational constants A, B, C (GHz): 9.63697, 2.10471, 1.72744
Dipole moment mu (Debye): 4.7347
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 640.2059
Zero-point vibrational energy (Hartree): 0.057098
Internal energy at 0 K (Hartree): -338.268974
Internal energy at 298.15 K (Hartree): -338.263825
Enthalpy at 298.15 K (Hartree): -338.262881
Free energy at 298.15 K (Hartree): -338.298006
Heat capacity at 298.15 K (cal/mol K): 18.031
Atomization energy at 0 K (kcal/mol): -1034.786813851
Atomization energy at 298.15 K (kcal/mol): -1039.555254742
Atomization enthalpy at 298.15 K (kcal/mol): -1044.295457728
Atomization free energy at 298.15 K (kcal/mol): -974.871627022