Molecule SMILES: c1c(coc1CC#N)N
Rotational constants A, B, C (GHz): 4.77612, 0.88033, 0.83527
Dipole moment mu (Debye): 4.1355
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1359.7689
Zero-point vibrational energy (Hartree): 0.11355
Internal energy at 0 K (Hartree): -416.842838
Internal energy at 298.15 K (Hartree): -416.834525
Enthalpy at 298.15 K (Hartree): -416.833581
Free energy at 298.15 K (Hartree): -416.876649
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1586.510296903
Atomization energy at 298.15 K (kcal/mol): -1594.6258708
Atomization enthalpy at 298.15 K (kcal/mol): -1602.922794798
Atomization free energy at 298.15 K (kcal/mol): -1484.597815231