Molecule SMILES: OC1C2C=CCN2C1=O
Rotational constants A, B, C (GHz): 2.59437, 1.83754, 1.33158
Dipole moment mu (Debye): 2.4219
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 959.5886
Zero-point vibrational energy (Hartree): 0.12561
Internal energy at 0 K (Hartree): -437.897989
Internal energy at 298.15 K (Hartree): -437.890415
Enthalpy at 298.15 K (Hartree): -437.889471
Free energy at 298.15 K (Hartree): -437.930312
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1633.0463643431
Atomization energy at 298.15 K (kcal/mol): -1642.5142201351
Atomization enthalpy at 298.15 K (kcal/mol): -1651.404140138
Atomization free energy at 298.15 K (kcal/mol): -1523.5667516401