Molecule SMILES: CN=COC1CC2OC12
Rotational constants A, B, C (GHz): 5.96186, 0.73086, 0.70204
Dipole moment mu (Debye): 4.3174
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1631.7067
Zero-point vibrational energy (Hartree): 0.145627
Internal energy at 0 K (Hartree): -439.029533
Internal energy at 298.15 K (Hartree): -439.020695
Enthalpy at 298.15 K (Hartree): -439.019751
Free energy at 298.15 K (Hartree): -439.064561
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1715.2487883251
Atomization energy at 298.15 K (kcal/mol): -1725.700578229
Atomization enthalpy at 298.15 K (kcal/mol): -1735.776490242
Atomization free energy at 298.15 K (kcal/mol): -1594.095625695