Molecule SMILES: CC1OC(OC=N)C=C1
Rotational constants A, B, C (GHz): 3.25932, 1.06465, 0.92523
Dipole moment mu (Debye): 3.1836
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1309.4997
Zero-point vibrational energy (Hartree): 0.146871
Internal energy at 0 K (Hartree): -439.093298
Internal energy at 298.15 K (Hartree): -439.084502
Enthalpy at 298.15 K (Hartree): -439.083558
Free energy at 298.15 K (Hartree): -439.12781
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1755.2618997101
Atomization energy at 298.15 K (kcal/mol): -1765.740044992
Atomization enthalpy at 298.15 K (kcal/mol): -1775.815957005
Atomization free energy at 298.15 K (kcal/mol): -1633.784942436