Molecule SMILES: CCCN=COCC=O
Rotational constants A, B, C (GHz): 8.10633, 0.42951, 0.42417
Dipole moment mu (Debye): 2.571
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 2561.574
Zero-point vibrational energy (Hartree): 0.166756
Internal energy at 0 K (Hartree): -440.286409
Internal energy at 298.15 K (Hartree): -440.27546
Enthalpy at 298.15 K (Hartree): -440.274516
Free energy at 298.15 K (Hartree): -440.325232
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1876.098170295
Atomization energy at 298.15 K (kcal/mol): -1887.002394188
Atomization enthalpy at 298.15 K (kcal/mol): -1898.264298211
Atomization free energy at 298.15 K (kcal/mol): -1743.9554425481