Molecule SMILES: c1c(ocn1)NCC#N
Rotational constants A, B, C (GHz): 7.45397, 0.77133, 0.71432
Dipole moment mu (Debye): 1.8795
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1460.4931
Zero-point vibrational energy (Hartree): 0.102422
Internal energy at 0 K (Hartree): -432.890957
Internal energy at 298.15 K (Hartree): -432.883043
Enthalpy at 298.15 K (Hartree): -432.882099
Free energy at 298.15 K (Hartree): -432.92498
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1468.10123113
Atomization energy at 298.15 K (kcal/mol): -1475.578000865
Atomization enthalpy at 298.15 K (kcal/mol): -1483.281928858
Atomization free energy at 298.15 K (kcal/mol): -1372.699155333