Molecule SMILES: CCN=C1CCN1C=O
Rotational constants A, B, C (GHz): 2.23141, 1.27986, 0.875
Dipole moment mu (Debye): 1.7088
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1348.4744
Zero-point vibrational energy (Hartree): 0.15888
Internal energy at 0 K (Hartree): -419.227596
Internal energy at 298.15 K (Hartree): -419.218259
Enthalpy at 298.15 K (Hartree): -419.217314
Free energy at 298.15 K (Hartree): -419.26255
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1827.264164897
Atomization energy at 298.15 K (kcal/mol): -1838.291380554
Atomization enthalpy at 298.15 K (kcal/mol): -1848.959661063
Atomization free energy at 298.15 K (kcal/mol): -1699.327002468