Molecule SMILES: C1C2(CO1)C(=O)C=CN2
Rotational constants A, B, C (GHz): 2.90719, 1.61781, 1.22549
Dipole moment mu (Debye): 4.9302
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1003.3885
Zero-point vibrational energy (Hartree): 0.125379
Internal energy at 0 K (Hartree): -437.891054
Internal energy at 298.15 K (Hartree): -437.883462
Enthalpy at 298.15 K (Hartree): -437.882518
Free energy at 298.15 K (Hartree): -437.923494
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1628.694589428
Atomization energy at 298.15 K (kcal/mol): -1638.151150058
Atomization enthalpy at 298.15 K (kcal/mol): -1647.041070061
Atomization free energy at 298.15 K (kcal/mol): -1519.2883952781