Molecule SMILES: c1coc(n1)NCC#N
Rotational constants A, B, C (GHz): 7.29852, 0.78809, 0.71974
Dipole moment mu (Debye): 3.5099
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1452.1461
Zero-point vibrational energy (Hartree): 0.102402
Internal energy at 0 K (Hartree): -432.900911
Internal energy at 298.15 K (Hartree): -432.892999
Enthalpy at 298.15 K (Hartree): -432.892055
Free energy at 298.15 K (Hartree): -432.934755
Heat capacity at 298.15 K (cal/mol K): 27.87
Atomization energy at 0 K (kcal/mol): -1474.347455716
Atomization energy at 298.15 K (kcal/mol): -1481.825480469
Atomization enthalpy at 298.15 K (kcal/mol): -1489.529408462
Atomization free energy at 298.15 K (kcal/mol): -1378.833055808