Molecule SMILES: COC1COCOC1=N
Rotational constants A, B, C (GHz): 2.25444, 1.61196, 1.2432
Dipole moment mu (Debye): 1.4579
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1077.3761
Zero-point vibrational energy (Hartree): 0.14838
Internal energy at 0 K (Hartree): -476.214143
Internal energy at 298.15 K (Hartree): -476.205529
Enthalpy at 298.15 K (Hartree): -476.204585
Free energy at 298.15 K (Hartree): -476.247864
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1694.4173720521
Atomization energy at 298.15 K (kcal/mol): -1705.009096463
Atomization enthalpy at 298.15 K (kcal/mol): -1715.085008476
Atomization free energy at 298.15 K (kcal/mol): -1572.188031487