Molecule SMILES: C1N=COC2OC1C=C2
Rotational constants A, B, C (GHz): 2.49629, 2.2581, 1.63862
Dipole moment mu (Debye): 2.1792
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 854.448
Zero-point vibrational energy (Hartree): 0.127249
Internal energy at 0 K (Hartree): -437.894764
Internal energy at 298.15 K (Hartree): -437.888292
Enthalpy at 298.15 K (Hartree): -437.887348
Free energy at 298.15 K (Hartree): -437.925445
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1631.022647818
Atomization energy at 298.15 K (kcal/mol): -1641.182018528
Atomization enthalpy at 298.15 K (kcal/mol): -1650.071938531
Atomization free energy at 298.15 K (kcal/mol): -1520.512665337