Molecule SMILES: C1OC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 4.72934, 2.07461, 1.74861
Dipole moment mu (Debye): 2.2412
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 758.423
Zero-point vibrational energy (Hartree): 0.120501
Internal energy at 0 K (Hartree): -362.572684
Internal energy at 298.15 K (Hartree): -362.566709
Enthalpy at 298.15 K (Hartree): -362.565765
Free energy at 298.15 K (Hartree): -362.602649
Heat capacity at 298.15 K (cal/mol K): 23.717
Atomization energy at 0 K (kcal/mol): -1469.438452809
Atomization energy at 298.15 K (kcal/mol): -1479.021142748
Atomization enthalpy at 298.15 K (kcal/mol): -1487.318694255
Atomization free energy at 298.15 K (kcal/mol): -1367.862315961