Molecule SMILES: c1[nH]nc(n1)OCC#N
Rotational constants A, B, C (GHz): 7.73021, 0.81624, 0.7417
Dipole moment mu (Debye): 6.7249
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1394.3434
Zero-point vibrational energy (Hartree): 0.091208
Internal energy at 0 K (Hartree): -448.94621
Internal energy at 298.15 K (Hartree): -448.938627
Enthalpy at 298.15 K (Hartree): -448.937683
Free energy at 298.15 K (Hartree): -448.979445
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1354.168814563
Atomization energy at 298.15 K (kcal/mol): -1360.964109524
Atomization enthalpy at 298.15 K (kcal/mol): -1368.075041512
Atomization free energy at 298.15 K (kcal/mol): -1264.649635641