Molecule SMILES: C1OC23CCN=C2OC13
Rotational constants A, B, C (GHz): 3.3625, 1.76487, 1.35635
Dipole moment mu (Debye): 3.273
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 933.9119
Zero-point vibrational energy (Hartree): 0.125969
Internal energy at 0 K (Hartree): -437.833063
Internal energy at 298.15 K (Hartree): -437.826371
Enthalpy at 298.15 K (Hartree): -437.825427
Free energy at 298.15 K (Hartree): -437.864088
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1592.304715009
Atomization energy at 298.15 K (kcal/mol): -1602.3260337391
Atomization enthalpy at 298.15 K (kcal/mol): -1611.215953742
Atomization free energy at 298.15 K (kcal/mol): -1482.010595624