Molecule SMILES: C1C2OC2C2=CON=C12
Rotational constants A, B, C (GHz): 4.09905, 1.56949, 1.23023
Dipole moment mu (Debye): 3.0077
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 941.4869
Zero-point vibrational energy (Hartree): 0.103326
Internal energy at 0 K (Hartree): -436.657522
Internal energy at 298.15 K (Hartree): -436.651503
Enthalpy at 298.15 K (Hartree): -436.650558
Free energy at 298.15 K (Hartree): -436.687909
Heat capacity at 298.15 K (cal/mol K): 24.137
Atomization energy at 0 K (kcal/mol): -1482.493777554
Atomization energy at 298.15 K (kcal/mol): -1491.1603043531
Atomization enthalpy at 298.15 K (kcal/mol): -1498.863604837
Atomization free energy at 298.15 K (kcal/mol): -1385.1702691991