Molecule SMILES: C1COC=NC12COC2
Rotational constants A, B, C (GHz): 3.67055, 1.28751, 1.14678
Dipole moment mu (Debye): 2.4826
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1089.4406
Zero-point vibrational energy (Hartree): 0.149777
Internal energy at 0 K (Hartree): -439.074491
Internal energy at 298.15 K (Hartree): -439.066986
Enthalpy at 298.15 K (Hartree): -439.066042
Free energy at 298.15 K (Hartree): -439.106786
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1743.4603379471
Atomization energy at 298.15 K (kcal/mol): -1754.748597348
Atomization enthalpy at 298.15 K (kcal/mol): -1764.824509361
Atomization free energy at 298.15 K (kcal/mol): -1620.59219322