Molecule SMILES: CC1=CNCCC1=O
Rotational constants A, B, C (GHz): 3.09811, 2.10124, 1.30516
Dipole moment mu (Debye): 4.8492
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 930.5555
Zero-point vibrational energy (Hartree): 0.143942
Internal energy at 0 K (Hartree): -363.90884
Internal energy at 298.15 K (Hartree): -363.901229
Enthalpy at 298.15 K (Hartree): -363.900284
Free energy at 298.15 K (Hartree): -363.940555
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1680.036748299
Atomization energy at 298.15 K (kcal/mol): -1690.369939002
Atomization enthalpy at 298.15 K (kcal/mol): -1699.85285501
Atomization free energy at 298.15 K (kcal/mol): -1566.187790429