Molecule SMILES: CN=C1OCCC11CN1
Rotational constants A, B, C (GHz): 2.33733, 1.63434, 1.06462
Dipole moment mu (Debye): 2.1734
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1163.9867
Zero-point vibrational energy (Hartree): 0.160622
Internal energy at 0 K (Hartree): -419.201965
Internal energy at 298.15 K (Hartree): -419.193268
Enthalpy at 298.15 K (Hartree): -419.192324
Free energy at 298.15 K (Hartree): -419.236173
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1811.180481718
Atomization energy at 298.15 K (kcal/mol): -1822.609303135
Atomization enthalpy at 298.15 K (kcal/mol): -1833.278211153
Atomization free energy at 298.15 K (kcal/mol): -1682.775197575