Molecule SMILES: C1C2(CO1)C=CC(=O)N2
Rotational constants A, B, C (GHz): 4.41557, 1.13384, 1.03861
Dipole moment mu (Debye): 2.4037
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1135.8458
Zero-point vibrational energy (Hartree): 0.125333
Internal energy at 0 K (Hartree): -437.904884
Internal energy at 298.15 K (Hartree): -437.897269
Enthalpy at 298.15 K (Hartree): -437.896325
Free energy at 298.15 K (Hartree): -437.937581
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1637.373038898
Atomization energy at 298.15 K (kcal/mol): -1646.815166821
Atomization enthalpy at 298.15 K (kcal/mol): -1655.705086824
Atomization free energy at 298.15 K (kcal/mol): -1528.1281145611