Molecule SMILES: C1C(CO1)NCCC#N
Rotational constants A, B, C (GHz): 6.70761, 0.56082, 0.53579
Dipole moment mu (Debye): 2.5606
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1969.2634
Zero-point vibrational energy (Hartree): 0.159464
Internal energy at 0 K (Hartree): -419.183571
Internal energy at 298.15 K (Hartree): -419.174126
Enthalpy at 298.15 K (Hartree): -419.173182
Free energy at 298.15 K (Hartree): -419.219646
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1799.638081172
Atomization energy at 298.15 K (kcal/mol): -1810.597525857
Atomization enthalpy at 298.15 K (kcal/mol): -1821.266433875
Atomization free energy at 298.15 K (kcal/mol): -1672.404356332