Molecule SMILES: CC(=O)OC=NCCO
Rotational constants A, B, C (GHz): 5.06796, 0.58844, 0.54502
Dipole moment mu (Debye): 2.2838
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1993.4639
Zero-point vibrational energy (Hartree): 0.144672
Internal energy at 0 K (Hartree): -476.253371
Internal energy at 298.15 K (Hartree): -476.243135
Enthalpy at 298.15 K (Hartree): -476.242191
Free energy at 298.15 K (Hartree): -476.290406
Heat capacity at 298.15 K (cal/mol K): 34.756
Atomization energy at 0 K (kcal/mol): -1719.0332951041
Atomization energy at 298.15 K (kcal/mol): -1728.607199917
Atomization enthalpy at 298.15 K (kcal/mol): -1738.68311193
Atomization free energy at 298.15 K (kcal/mol): -1598.883519365