Molecule SMILES: Cc1coc(n1)CN
Rotational constants A, B, C (GHz): 4.60365, 1.40941, 1.09975
Dipole moment mu (Debye): 1.714
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1066.6708
Zero-point vibrational energy (Hartree): 0.131598
Internal energy at 0 K (Hartree): -379.957032
Internal energy at 298.15 K (Hartree): -379.948955
Enthalpy at 298.15 K (Hartree): -379.94801
Free energy at 298.15 K (Hartree): -379.990221
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1561.6734906831
Atomization energy at 298.15 K (kcal/mol): -1570.825081939
Atomization enthalpy at 298.15 K (kcal/mol): -1579.715001942
Atomization free energy at 298.15 K (kcal/mol): -1455.126855046