Molecule SMILES: OC1C=CCCNC1=O
Rotational constants A, B, C (GHz): 2.27166, 1.68119, 1.24581
Dipole moment mu (Debye): 4.2263
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1057.2618
Zero-point vibrational energy (Hartree): 0.149497
Internal energy at 0 K (Hartree): -439.107528
Internal energy at 298.15 K (Hartree): -439.099102
Enthalpy at 298.15 K (Hartree): -439.098158
Free energy at 298.15 K (Hartree): -439.14055
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1764.1913527801
Atomization energy at 298.15 K (kcal/mol): -1774.901676392
Atomization enthalpy at 298.15 K (kcal/mol): -1784.977588405
Atomization free energy at 298.15 K (kcal/mol): -1641.7794070961