Molecule SMILES: CCC1=CON=NC1=O
Rotational constants A, B, C (GHz): 2.57956, 0.73927, 0.64768
Dipole moment mu (Debye): 3.8264
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1717.796
Zero-point vibrational energy (Hartree): 0.105637
Internal energy at 0 K (Hartree): -454.009531
Internal energy at 298.15 K (Hartree): -453.997546
Enthalpy at 298.15 K (Hartree): -453.996602
Free energy at 298.15 K (Hartree): -454.053627
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -1554.435801877
Atomization energy at 298.15 K (kcal/mol): -1560.246535217
Atomization enthalpy at 298.15 K (kcal/mol): -1568.5434592151
Atomization free energy at 298.15 K (kcal/mol): -1458.7212265981