Molecule SMILES: CCC1OCOC1=N
Rotational constants A, B, C (GHz): 3.26736, 1.75936, 1.26421
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 978.6307
Zero-point vibrational energy (Hartree): 0.142697
Internal energy at 0 K (Hartree): -401.018197
Internal energy at 298.15 K (Hartree): -401.010274
Enthalpy at 298.15 K (Hartree): -401.00933
Free energy at 298.15 K (Hartree): -401.050958
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1611.983397249
Atomization energy at 298.15 K (kcal/mol): -1622.120177635
Atomization enthalpy at 298.15 K (kcal/mol): -1631.603721152
Atomization free energy at 298.15 K (kcal/mol): -1498.534790121