Molecule SMILES: CC1CC2OCOC2=N1
Rotational constants A, B, C (GHz): 4.04691, 1.26943, 1.05042
Dipole moment mu (Debye): 2.3337
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1152.094
Zero-point vibrational energy (Hartree): 0.149588
Internal energy at 0 K (Hartree): -439.099376
Internal energy at 298.15 K (Hartree): -439.091855
Enthalpy at 298.15 K (Hartree): -439.090911
Free energy at 298.15 K (Hartree): -439.131384
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1759.0758994121
Atomization energy at 298.15 K (kcal/mol): -1770.354118669
Atomization enthalpy at 298.15 K (kcal/mol): -1780.4300306821
Atomization free energy at 298.15 K (kcal/mol): -1636.0276596021