Molecule SMILES: C1C2OC2C2=C1C=NO2
Rotational constants A, B, C (GHz): 4.08321, 1.5787, 1.23556
Dipole moment mu (Debye): 3.5953
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 941.2398
Zero-point vibrational energy (Hartree): 0.103385
Internal energy at 0 K (Hartree): -436.651638
Internal energy at 298.15 K (Hartree): -436.645604
Enthalpy at 298.15 K (Hartree): -436.64466
Free energy at 298.15 K (Hartree): -436.682056
Heat capacity at 298.15 K (cal/mol K): 24.031
Atomization energy at 0 K (kcal/mol): -1478.8015145981
Atomization energy at 298.15 K (kcal/mol): -1487.4586287621
Atomization enthalpy at 298.15 K (kcal/mol): -1495.162556755
Atomization free energy at 298.15 K (kcal/mol): -1381.4974590221