Molecule SMILES: CCN1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.14608, 1.848, 1.07432
Dipole moment mu (Debye): 1.0189
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1096.0569
Zero-point vibrational energy (Hartree): 0.124748
Internal energy at 0 K (Hartree): -437.968493
Internal energy at 298.15 K (Hartree): -437.960161
Enthalpy at 298.15 K (Hartree): -437.959217
Free energy at 298.15 K (Hartree): -438.002446
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1677.2882588791
Atomization energy at 298.15 K (kcal/mol): -1686.280462849
Atomization enthalpy at 298.15 K (kcal/mol): -1695.170382852
Atomization free energy at 298.15 K (kcal/mol): -1568.831485846