Molecule SMILES: c1coc(c1N)CC#N
Rotational constants A, B, C (GHz): 3.23437, 1.29498, 0.96499
Dipole moment mu (Debye): 2.6166
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1152.4392
Zero-point vibrational energy (Hartree): 0.113723
Internal energy at 0 K (Hartree): -416.844523
Internal energy at 298.15 K (Hartree): -416.83634
Enthalpy at 298.15 K (Hartree): -416.835396
Free energy at 298.15 K (Hartree): -416.877829
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1587.567649568
Atomization energy at 298.15 K (kcal/mol): -1595.764799635
Atomization enthalpy at 298.15 K (kcal/mol): -1604.061723633
Atomization free energy at 298.15 K (kcal/mol): -1485.338275851