Molecule SMILES: CCN1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.21172, 1.26901, 0.98112
Dipole moment mu (Debye): 5.8663
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1189.2499
Zero-point vibrational energy (Hartree): 0.124042
Internal energy at 0 K (Hartree): -437.941087
Internal energy at 298.15 K (Hartree): -437.932608
Enthalpy at 298.15 K (Hartree): -437.931663
Free energy at 298.15 K (Hartree): -437.975098
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1660.090747225
Atomization energy at 298.15 K (kcal/mol): -1668.9907073721
Atomization enthalpy at 298.15 K (kcal/mol): -1677.879999866
Atomization free energy at 298.15 K (kcal/mol): -1551.670369714