Molecule SMILES: c1coc(n1)CN
Rotational constants A, B, C (GHz): 7.52485, 2.00997, 1.6151
Dipole moment mu (Debye): 1.6418
Isotropic polarizability alpha (Bohr^3): 54.6
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 730.6555
Zero-point vibrational energy (Hartree): 0.104021
Internal energy at 0 K (Hartree): -340.659506
Internal energy at 298.15 K (Hartree): -340.653104
Enthalpy at 298.15 K (Hartree): -340.652159
Free energy at 298.15 K (Hartree): -340.690582
Heat capacity at 298.15 K (cal/mol K): 22.424
Atomization energy at 0 K (kcal/mol): -1279.163918811
Atomization energy at 298.15 K (kcal/mol): -1286.700301901
Atomization enthalpy at 298.15 K (kcal/mol): -1293.811861398
Atomization free energy at 298.15 K (kcal/mol): -1193.789436834