Molecule SMILES: CCCN=COC=O
Rotational constants A, B, C (GHz): 10.90261, 0.68933, 0.65838
Dipole moment mu (Debye): 4.3592
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1660.5526
Zero-point vibrational energy (Hartree): 0.139863
Internal energy at 0 K (Hartree): -401.022647
Internal energy at 298.15 K (Hartree): -401.01341
Enthalpy at 298.15 K (Hartree): -401.012466
Free energy at 298.15 K (Hartree): -401.057494
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1614.775812299
Atomization energy at 298.15 K (kcal/mol): -1624.0880458591
Atomization enthalpy at 298.15 K (kcal/mol): -1633.571589376
Atomization free energy at 298.15 K (kcal/mol): -1502.636188945