Molecule SMILES: COC=NCCOC=O
Rotational constants A, B, C (GHz): 3.18876, 0.67957, 0.58091
Dipole moment mu (Debye): 7.1046
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1869.6332
Zero-point vibrational energy (Hartree): 0.144689
Internal energy at 0 K (Hartree): -476.230594
Internal energy at 298.15 K (Hartree): -476.220266
Enthalpy at 298.15 K (Hartree): -476.219321
Free energy at 298.15 K (Hartree): -476.268223
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1704.740522611
Atomization energy at 298.15 K (kcal/mol): -1714.256696596
Atomization enthalpy at 298.15 K (kcal/mol): -1724.3319811
Atomization free energy at 298.15 K (kcal/mol): -1584.963487218