Molecule SMILES: CCC1OC11COC1=N
Rotational constants A, B, C (GHz): 3.797, 0.97928, 0.87213
Dipole moment mu (Debye): 3.057
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1371.743
Zero-point vibrational energy (Hartree): 0.14641
Internal energy at 0 K (Hartree): -439.062861
Internal energy at 298.15 K (Hartree): -439.054047
Enthalpy at 298.15 K (Hartree): -439.053103
Free energy at 298.15 K (Hartree): -439.09686
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1736.1624082771
Atomization energy at 298.15 K (kcal/mol): -1746.6292583971
Atomization enthalpy at 298.15 K (kcal/mol): -1756.70517041
Atomization free energy at 298.15 K (kcal/mol): -1614.363538886