Molecule SMILES: c1c(ocn1)CCC#N
Rotational constants A, B, C (GHz): 6.95799, 0.73342, 0.69098
Dipole moment mu (Debye): 2.2994
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1526.2356
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -416.856752
Internal energy at 298.15 K (Hartree): -416.848799
Enthalpy at 298.15 K (Hartree): -416.847855
Free energy at 298.15 K (Hartree): -416.890652
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1595.241457129
Atomization energy at 298.15 K (kcal/mol): -1603.582934266
Atomization enthalpy at 298.15 K (kcal/mol): -1611.879858264
Atomization free energy at 298.15 K (kcal/mol): -1493.384823758