Molecule SMILES: c1c(nco1)OCC#N
Rotational constants A, B, C (GHz): 7.74653, 0.79313, 0.72271
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1421.2974
Zero-point vibrational energy (Hartree): 0.089802
Internal energy at 0 K (Hartree): -452.76548
Internal energy at 298.15 K (Hartree): -452.757787
Enthalpy at 298.15 K (Hartree): -452.756843
Free energy at 298.15 K (Hartree): -452.799289
Heat capacity at 298.15 K (cal/mol K): 26.527
Atomization energy at 0 K (kcal/mol): -1401.6342228321
Atomization energy at 298.15 K (kcal/mol): -1408.361119312
Atomization enthalpy at 298.15 K (kcal/mol): -1415.4720513
Atomization free energy at 298.15 K (kcal/mol): -1312.835424242