Molecule SMILES: C1OC23C4NC2C4C3=C1
Rotational constants A, B, C (GHz): 4.24136, 1.6428, 1.37872
Dipole moment mu (Debye): 2.5821
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 921.2834
Zero-point vibrational energy (Hartree): 0.125888
Internal energy at 0 K (Hartree): -400.610406
Internal energy at 298.15 K (Hartree): -400.604169
Enthalpy at 298.15 K (Hartree): -400.603225
Free energy at 298.15 K (Hartree): -400.64081
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1589.261296359
Atomization energy at 298.15 K (kcal/mol): -1599.568759193
Atomization enthalpy at 298.15 K (kcal/mol): -1608.458679196
Atomization free energy at 298.15 K (kcal/mol): -1478.8335175571