Molecule SMILES: OCCC(=O)OC=N
Rotational constants A, B, C (GHz): 7.52163, 0.83309, 0.75701
Dipole moment mu (Debye): 2.0716
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1415.086
Zero-point vibrational energy (Hartree): 0.116683
Internal energy at 0 K (Hartree): -436.961849
Internal energy at 298.15 K (Hartree): -436.952873
Enthalpy at 298.15 K (Hartree): -436.951928
Free energy at 298.15 K (Hartree): -436.996664
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1440.291287268
Atomization energy at 298.15 K (kcal/mol): -1447.9895676801
Atomization enthalpy at 298.15 K (kcal/mol): -1456.2864916781
Atomization free energy at 298.15 K (kcal/mol): -1341.2465217261