Molecule SMILES: COC(=NCCO)C=O
Rotational constants A, B, C (GHz): 1.98253, 1.14264, 0.74931
Dipole moment mu (Debye): 2.8859
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1478.9237
Zero-point vibrational energy (Hartree): 0.144716
Internal energy at 0 K (Hartree): -476.216968
Internal energy at 298.15 K (Hartree): -476.206818
Enthalpy at 298.15 K (Hartree): -476.205874
Free energy at 298.15 K (Hartree): -476.253175
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1696.1900849771
Atomization energy at 298.15 K (kcal/mol): -1705.817955564
Atomization enthalpy at 298.15 K (kcal/mol): -1715.8938675771
Atomization free energy at 298.15 K (kcal/mol): -1575.520731786