Molecule SMILES: c1cn[nH]c1OCC#N
Rotational constants A, B, C (GHz): 4.11991, 1.04328, 0.90823
Dipole moment mu (Debye): 3.5889
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1220.384
Zero-point vibrational energy (Hartree): 0.102624
Internal energy at 0 K (Hartree): -432.876868
Internal energy at 298.15 K (Hartree): -432.869078
Enthalpy at 298.15 K (Hartree): -432.868134
Free energy at 298.15 K (Hartree): -432.91043
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1459.260256829
Atomization energy at 298.15 K (kcal/mol): -1466.81483768
Atomization enthalpy at 298.15 K (kcal/mol): -1474.518765673
Atomization free energy at 298.15 K (kcal/mol): -1363.568899383