Molecule SMILES: OCC12NC1CC2C#N
Rotational constants A, B, C (GHz): 2.00893, 1.69494, 1.11417
Dipole moment mu (Debye): 5.5871
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1111.6732
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -417.967562
Internal energy at 298.15 K (Hartree): -417.959074
Enthalpy at 298.15 K (Hartree): -417.95813
Free energy at 298.15 K (Hartree): -418.001108
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1664.433109505
Atomization energy at 298.15 K (kcal/mol): -1674.215974815
Atomization enthalpy at 298.15 K (kcal/mol): -1683.698890823
Atomization free energy at 298.15 K (kcal/mol): -1548.983376176