Molecule SMILES: OCC12CCC1OC2=N
Rotational constants A, B, C (GHz): 2.39435, 1.67027, 1.21758
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1058.4584
Zero-point vibrational energy (Hartree): 0.14857
Internal energy at 0 K (Hartree): -439.066876
Internal energy at 298.15 K (Hartree): -439.058807
Enthalpy at 298.15 K (Hartree): -439.057862
Free energy at 298.15 K (Hartree): -439.099596
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1738.6818569121
Atomization energy at 298.15 K (kcal/mol): -1749.616201237
Atomization enthalpy at 298.15 K (kcal/mol): -1759.691485741
Atomization free energy at 298.15 K (kcal/mol): -1616.0804035101